5-methyl-21,21-diphenyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9,11,13(27),15,17,19,22(26),23-dodecaene

C38H26BN — CID 158905544

IUPAC5-methyl-21,21-diphenyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9,11,13(27),15,17,19,22(26),23-dodecaene
SMILESCc1ccc2c3cccc4c3n(c2c1)-c1cccc2c1B4c1ccccc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H26BN/c1-25-22-23-28-29-16-10-20-33-37(29)40(35(28)24-25)34-21-11-18-31-36(34)39(33)32-19-9-8-17-30(32)38(31,26-12-4-2-5-13-26)27-14-6-3-7-15-27/h2-24H,1H3
InChIKeyRSIDHHYQCLRWLE-UHFFFAOYSA-N
MW507.45 g/mol
LogP6.62
Rot. Bonds2

About 5-methyl-21,21-diphenyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9,11,13(27),15,17,19,22(26),23-dodecaene

5-methyl-21,21-diphenyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9,11,13(27),15,17,19,22(26),23-dodecaene (PubChem CID 158905544) has the molecular formula C38H26BN and a molecular weight of 507.45 g/mol. Its IUPAC name is 5-methyl-21,21-diphenyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9,11,13(27),15,17,19,22(26),23-dodecaene.

Molecular Properties

Compound Name5-methyl-21,21-diphenyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9,11,13(27),15,17,19,22(26),23-dodecaene
PubChem CID158905544
Molecular FormulaC38H26BN
Molecular Weight507.45 g/mol
Exact Mass507.22
IUPAC Name5-methyl-21,21-diphenyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9,11,13(27),15,17,19,22(26),23-dodecaene
SMILESCc1ccc2c3cccc4c3n(c2c1)-c1cccc2c1B4c1ccccc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H26BN/c1-25-22-23-28-29-16-10-20-33-37(29)40(35(28)24-25)34-21-11-18-31-36(34)39(33)32-19-9-8-17-30(32)38(31,26-12-4-2-5-13-26)27-14-6-3-7-15-27/h2-24H,1H3
InChIKeyRSIDHHYQCLRWLE-UHFFFAOYSA-N
XLogP6.62
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.45
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-methyl-21,21-diphenyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9,11,13(27),15,17,19,22(26),23-dodecaene with MolForge

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Related Compounds

CID 160658648
CID 160658648
18-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15(20),16,18,21(25),22-dodecaene
CID 157054042
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
7-methyl-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16(28),17,19,22(27),23,25-dodecaene;13-methyl-21,21-diphenyl-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaene;7-phenyl-15,21-dioxa-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16,18,20(28),22,24,26-dodecaene;8-phenyl-15,21-dioxa-4-aza-1-boraoctacyclo[14.11.1.02,14.03,11.04,26.05,10.020,28.022,27]octacosa-2(14),3(11),5(10),6,8,12,16,18,20(28),22,24,26-dodecaene
CID 159381010
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
25-phenyl-2,21,25-triaza-14-boraundecacyclo[19.16.2.12,9.03,8.014,38.015,20.022,34.024,32.026,31.035,39.013,40]tetraconta-1(38),3,5,7,9,11,13(40),15,17,19,22(34),23,26,28,30,32,35(39),36-octadecaene
CID 177271863
21,21-dimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene-17-carbonitrile
CID 159053377
1,23-diaza-10,38-diboratridecacyclo[28.14.2.15,9.110,18.02,26.04,24.011,16.027,45.032,37.038,46.039,44.022,47.023,48]octatetraconta-2(26),3,5,7,9(48),11,13,15,18(47),19,21,24,27(45),28,30(46),32,34,36,39,41,43-henicosaene
CID 174139025
11-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 153225086
26,30,34-triphenyl-20,26,30,34,40-pentaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 156621733
19,19-dimethyl-28-phenyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),20(32),21(29),22,24,26,30-pentadecaene;19-methyl-19,28-diphenyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),20(32),21(29),22,24,26,30-pentadecaene
CID 163240058
8-(2,6-diphenylphenyl)-14,14-diphenyl-11-(9-phenylcarbazol-3-yl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 169076810

Frequently Asked Questions

What is the IUPAC name of 5-methyl-21,21-diphenyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9,11,13(27),15,17,19,22(26),23-dodecaene?
The IUPAC name of 5-methyl-21,21-diphenyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9,11,13(27),15,17,19,22(26),23-dodecaene (CID 158905544) is 5-methyl-21,21-diphenyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9,11,13(27),15,17,19,22(26),23-dodecaene.
What is the SMILES notation for 5-methyl-21,21-diphenyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9,11,13(27),15,17,19,22(26),23-dodecaene?
The canonical SMILES for 5-methyl-21,21-diphenyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9,11,13(27),15,17,19,22(26),23-dodecaene is Cc1ccc2c3cccc4c3n(c2c1)-c1cccc2c1B4c1ccccc1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-methyl-21,21-diphenyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9,11,13(27),15,17,19,22(26),23-dodecaene?
The InChIKey is RSIDHHYQCLRWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26BN/c1-25-22-23-28-29-16-10-20-33-37(29)40(35(28)24-25)34-21-11-18-31-36(34)39(33)32-19-9-8-17-30(32)38(31,26-12-4-2-5-13-26)27-14-6-3-7-15-27/h2-24H,1H3.
What are the key properties of 5-methyl-21,21-diphenyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9,11,13(27),15,17,19,22(26),23-dodecaene?
5-methyl-21,21-diphenyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9,11,13(27),15,17,19,22(26),23-dodecaene has a molecular weight of 507.45 g/mol, XLogP of 6.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-21,21-diphenyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3(8),4,6,9,11,13(27),15,17,19,22(26),23-dodecaene is sourced from PubChem (CID 158905544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).