10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene

C43H33BN2 — CID 174134799

IUPAC10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene
SMILESCC1(C)C2=C(C(c3ccccc3)=C1c1ccccc1)N(c1ccccc1)c1ccc3c4c(n5c3c1B2c1ccccc1-5)=CCCC=4
InChIInChI=1S/C43H33BN2/c1-43(2)38(29-18-8-4-9-19-29)37(28-16-6-3-7-17-28)41-42(43)44-33-23-13-15-25-35(33)46-34-24-14-12-22-31(34)32-26-27-36(39(44)40(32)46)45(41)30-20-10-5-11-21-30/h3-11,13,15-27H,12,14H2,1-2H3
InChIKeyOJOOVCIZONGKJY-UHFFFAOYSA-N
MW588.56 g/mol
LogP7.50
Rot. Bonds3

About 10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene

10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene (PubChem CID 174134799) has the molecular formula C43H33BN2 and a molecular weight of 588.56 g/mol. Its IUPAC name is 10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene.

Molecular Properties

Compound Name10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene
PubChem CID174134799
Molecular FormulaC43H33BN2
Molecular Weight588.56 g/mol
Exact Mass588.27
IUPAC Name10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene
SMILESCC1(C)C2=C(C(c3ccccc3)=C1c1ccccc1)N(c1ccccc1)c1ccc3c4c(n5c3c1B2c1ccccc1-5)=CCCC=4
InChIInChI=1S/C43H33BN2/c1-43(2)38(29-18-8-4-9-19-29)37(28-16-6-3-7-17-28)41-42(43)44-33-23-13-15-25-35(33)46-34-24-14-12-22-31(34)32-26-27-36(39(44)40(32)46)45(41)30-20-10-5-11-21-30/h3-11,13,15-27H,12,14H2,1-2H3
InChIKeyOJOOVCIZONGKJY-UHFFFAOYSA-N
XLogP7.50
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.56
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene with MolForge

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Related Compounds

3,22-diphenyl-3,11,22-triaza-1-boraoctacyclo[16.10.2.02,10.04,9.011,30.012,17.021,29.023,28]triaconta-2(10),4,6,8,12,16,18(30),19,21(29),23,25,27-dodecaene
CID 174104871
4,4-dimethyl-5,6,8-triphenyl-8,14-diaza-2-boraheptacyclo[12.10.1.12,9.03,7.015,20.021,25.013,26]hexacosa-1(25),3(7),5,9(26),10,12,21,23-octaene
CID 169041491
3,3-dimethyl-4,5,13-triphenyl-7-oxa-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene
CID 169041439
23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 157259046
9,16,34,41-tetraphenyl-1,5,16,34-tetraza-23,27-diboratridecacyclo[25.17.2.212,15.02,26.04,24.05,13.06,11.014,23.017,22.028,33.035,46.038,45.039,44]octatetraconta-2(26),3,6(11),7,9,12,14,17,19,21,24,28,30,32,35(46),36,38(45),39(44),40,42,47-henicosaene
CID 167378373
3,11-diphenyl-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene
CID 171720851
3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene
CID 174036250
11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene
CID 147780516
9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene
CID 162424634
15-(4-tert-butylphenyl)-1,15-diaza-8-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaen-26-one
CID 169293214
15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
CID 155654607
7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
CID 123385638

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene?
The IUPAC name of 10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene (CID 174134799) is 10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene.
What is the SMILES notation for 10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene?
The canonical SMILES for 10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene is CC1(C)C2=C(C(c3ccccc3)=C1c1ccccc1)N(c1ccccc1)c1ccc3c4c(n5c3c1B2c1ccccc1-5)=CCCC=4.
What is the InChIKey of 10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene?
The InChIKey is OJOOVCIZONGKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33BN2/c1-43(2)38(29-18-8-4-9-19-29)37(28-16-6-3-7-17-28)41-42(43)44-33-23-13-15-25-35(33)46-34-24-14-12-22-31(34)32-26-27-36(39(44)40(32)46)45(41)30-20-10-5-11-21-30/h3-11,13,15-27H,12,14H2,1-2H3.
What are the key properties of 10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene?
10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene has a molecular weight of 588.56 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-11,12,14-triphenyl-1,14-diaza-8-boraheptacyclo[13.9.2.02,7.08,26.09,13.018,25.019,24]hexacosa-2,4,6,9(13),11,15(26),16,18(25),19,23-decaene is sourced from PubChem (CID 174134799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).