4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene

C158H118B6N18+6 — CID 158889414

IUPAC4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene
SMILESCC(C)c1cc2c3[n+](c1)Cc1cccc(c1-3)N1B2n2c3ccccc3c3cccc1c32.CC(C)c1cc2c3c(c1)N1B(c4ccc[n+](c4-3)C2)n2c3ccccc3c3cccc1c32.CC(C)c1cc2c3c(c1)c1ccccc1n3B1c3ccc[n+]4c3-c3c(cccc3N12)C4.CC(C)c1ccc2c3c1N1B(c4ccc[n+](c4-3)C2)n2c3ccccc3c3cccc1c32.Cc1cc2c3[n+](c1)Cc1cccc(c1-3)N1B2n2c3ccccc3c3cccc1c32.Cc1ccc2c3c1N1B(c4ccc[n+](c4-3)C2)n2c3ccccc3c3cccc1c32
InChIInChI=1S/4C27H21BN3.2C25H17BN3/c1-16(2)18-13-20-19-8-3-4-10-22(19)31-26(20)24(14-18)30-23-11-5-7-17-15-29-12-6-9-21(28(30)31)27(29)25(17)23;1-16(2)18-13-21-27-25-17(14-29(27)15-18)7-5-11-23(25)30-24-12-6-9-20-19-8-3-4-10-22(19)31(26(20)24)28(21)30;1-16(2)18-13-12-17-15-29-14-6-9-21-27(29)24(17)26(18)31-23-11-5-8-20-19-7-3-4-10-22(19)30(25(20)23)28(21)31;1-16(2)17-13-18-15-29-12-6-9-21-27(29)25(18)24(14-17)30-23-11-5-8-20-19-7-3-4-10-22(19)31(26(20)23)28(21)30;1-15-12-19-25-23-16(14-27(25)13-15)6-4-10-21(23)28-22-11-5-8-18-17-7-2-3-9-20(17)29(24(18)22)26(19)28;1-15-11-12-16-14-27-13-5-8-19-25(27)22(16)23(15)29-21-10-4-7-18-17-6-2-3-9-20(17)28(24(18)21)26(19)29/h3-14,16H,15H2,1-2H3;3-13,15-16H,14H2,1-2H3;2*3-14,16H,15H2,1-2H3;2*2-13H,14H2,1H3/q6*+1
InChIKeyAOUTTZQOWIJKQC-UHFFFAOYSA-N
MW2333.68 g/mol
LogP28.03
Rot. Bonds4

About 4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene

4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene (PubChem CID 158889414) has the molecular formula C158H118B6N18+6 and a molecular weight of 2333.68 g/mol. Its IUPAC name is 4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene.

Molecular Properties

Compound Name4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene
PubChem CID158889414
Molecular FormulaC158H118B6N18+6
Molecular Weight2333.68 g/mol
Exact Mass2333.03
IUPAC Name4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene
SMILESCC(C)c1cc2c3[n+](c1)Cc1cccc(c1-3)N1B2n2c3ccccc3c3cccc1c32.CC(C)c1cc2c3c(c1)N1B(c4ccc[n+](c4-3)C2)n2c3ccccc3c3cccc1c32.CC(C)c1cc2c3c(c1)c1ccccc1n3B1c3ccc[n+]4c3-c3c(cccc3N12)C4.CC(C)c1ccc2c3c1N1B(c4ccc[n+](c4-3)C2)n2c3ccccc3c3cccc1c32.Cc1cc2c3[n+](c1)Cc1cccc(c1-3)N1B2n2c3ccccc3c3cccc1c32.Cc1ccc2c3c1N1B(c4ccc[n+](c4-3)C2)n2c3ccccc3c3cccc1c32
InChIInChI=1S/4C27H21BN3.2C25H17BN3/c1-16(2)18-13-20-19-8-3-4-10-22(19)31-26(20)24(14-18)30-23-11-5-7-17-15-29-12-6-9-21(28(30)31)27(29)25(17)23;1-16(2)18-13-21-27-25-17(14-29(27)15-18)7-5-11-23(25)30-24-12-6-9-20-19-8-3-4-10-22(19)31(26(20)24)28(21)30;1-16(2)18-13-12-17-15-29-14-6-9-21-27(29)24(17)26(18)31-23-11-5-8-20-19-7-3-4-10-22(19)30(25(20)23)28(21)31;1-16(2)17-13-18-15-29-12-6-9-21-27(29)25(18)24(14-17)30-23-11-5-8-20-19-7-3-4-10-22(19)31(26(20)23)28(21)30;1-15-12-19-25-23-16(14-27(25)13-15)6-4-10-21(23)28-22-11-5-8-18-17-7-2-3-9-20(17)29(24(18)22)26(19)28;1-15-11-12-16-14-27-13-5-8-19-25(27)22(16)23(15)29-21-10-4-7-18-17-6-2-3-9-20(17)28(24(18)21)26(19)29/h3-14,16H,15H2,1-2H3;3-13,15-16H,14H2,1-2H3;2*3-14,16H,15H2,1-2H3;2*2-13H,14H2,1H3/q6*+1
InChIKeyAOUTTZQOWIJKQC-UHFFFAOYSA-N
XLogP28.03
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002333.68
LogP ≤ 528.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(2,6-dimethylphenyl)-22,22-diphenyl-1-aza-14-azonia-8-borahexacyclo[16.3.1.02,7.09,21.012,20.014,19]docosa-2,4,6,9(21),10,12(20),14,16,18-nonaene
CID 157463396
17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene
CID 157230201
17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene
CID 158745415
6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene
CID 153430620
5'-[2,4,6-tri(propan-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzoborinine]
CID 153311890
bis(2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaen-6-yl)-diphenylsilane
CID 153430751
3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene
CID 158446542
3-methyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8(13),9,11-hexaene
CID 58183921
1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole
CID 140705700
13-(1,8-dimethylcarbazol-9-yl)-4,11-dimethyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 156881660
4-methyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 161147795
25-carbazol-9-yl-2,16,20-triaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3,5,7,9,11,13,17(22),18,20,23(27),24-dodecaene
CID 153430676

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene?
The IUPAC name of 4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene (CID 158889414) is 4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene.
What is the SMILES notation for 4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene?
The canonical SMILES for 4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene is CC(C)c1cc2c3[n+](c1)Cc1cccc(c1-3)N1B2n2c3ccccc3c3cccc1c32.CC(C)c1cc2c3c(c1)N1B(c4ccc[n+](c4-3)C2)n2c3ccccc3c3cccc1c32.CC(C)c1cc2c3c(c1)c1ccccc1n3B1c3ccc[n+]4c3-c3c(cccc3N12)C4.CC(C)c1ccc2c3c1N1B(c4ccc[n+](c4-3)C2)n2c3ccccc3c3cccc1c32.Cc1cc2c3[n+](c1)Cc1cccc(c1-3)N1B2n2c3ccccc3c3cccc1c32.Cc1ccc2c3c1N1B(c4ccc[n+](c4-3)C2)n2c3ccccc3c3cccc1c32.
What is the InChIKey of 4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene?
The InChIKey is AOUTTZQOWIJKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C27H21BN3.2C25H17BN3/c1-16(2)18-13-20-19-8-3-4-10-22(19)31-26(20)24(14-18)30-23-11-5-7-17-15-29-12-6-9-21(28(30)31)27(29)25(17)23;1-16(2)18-13-21-27-25-17(14-29(27)15-18)7-5-11-23(25)30-24-12-6-9-20-19-8-3-4-10-22(19)31(26(20)24)28(21)30;1-16(2)18-13-12-17-15-29-14-6-9-21-27(29)24(17)26(18)31-23-11-5-8-20-19-7-3-4-10-22(19)30(25(20)23)28(21)31;1-16(2)17-13-18-15-29-12-6-9-21-27(29)25(18)24(14-17)30-23-11-5-8-20-19-7-3-4-10-22(19)31(26(20)23)28(21)30;1-15-12-19-25-23-16(14-27(25)13-15)6-4-10-21(23)28-22-11-5-8-18-17-7-2-3-9-20(17)29(24(18)22)26(19)28;1-15-11-12-16-14-27-13-5-8-19-25(27)22(16)23(15)29-21-10-4-7-18-17-6-2-3-9-20(17)28(24(18)21)26(19)29/h3-14,16H,15H2,1-2H3;3-13,15-16H,14H2,1-2H3;2*3-14,16H,15H2,1-2H3;2*2-13H,14H2,1H3/q6*+1.
What are the key properties of 4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene?
4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene has a molecular weight of 2333.68 g/mol, XLogP of 28.03, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene is sourced from PubChem (CID 158889414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).