11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22,22-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-22-silanuida-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C72H63BN3Si- — CID 163890802

IUPAC11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22,22-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-22-silanuida-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1)c1cccc4c1B3c1c(cccc1[SiH-]4(c1ccccc1)c1ccccc1)N2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C72H63BN3Si/c1-70(2,3)53-38-43-60-59(46-53)71(4)44-18-19-45-72(71,5)76(60)56-47-63-67-64(48-56)75(55-41-36-52(37-42-55)50-24-12-7-13-25-50)62-31-21-33-66-69(62)73(67)68-61(74(63)54-39-34-51(35-40-54)49-22-10-6-11-23-49)30-20-32-65(68)77(66,57-26-14-8-15-27-57)58-28-16-9-17-29-58/h6-17,20-43,46-48,77H,18-19,44-45H2,1-5H3/q-1
InChIKeyQBJFCAGIWWFFRZ-UHFFFAOYSA-N
MW1009.22 g/mol
LogP13.57
Rot. Bonds7

About 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22,22-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-22-silanuida-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22,22-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-22-silanuida-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 163890802) has the molecular formula C72H63BN3Si- and a molecular weight of 1009.22 g/mol. Its IUPAC name is 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22,22-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-22-silanuida-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22,22-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-22-silanuida-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID163890802
Molecular FormulaC72H63BN3Si-
Molecular Weight1009.22 g/mol
Exact Mass1008.49
IUPAC Name11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22,22-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-22-silanuida-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1)c1cccc4c1B3c1c(cccc1[SiH-]4(c1ccccc1)c1ccccc1)N2c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C72H63BN3Si/c1-70(2,3)53-38-43-60-59(46-53)71(4)44-18-19-45-72(71,5)76(60)56-47-63-67-64(48-56)75(55-41-36-52(37-42-55)50-24-12-7-13-25-50)62-31-21-33-66-69(62)73(67)68-61(74(63)54-39-34-51(35-40-54)49-22-10-6-11-23-49)30-20-32-65(68)77(66,57-26-14-8-15-27-57)58-28-16-9-17-29-58/h6-17,20-43,46-48,77H,18-19,44-45H2,1-5H3/q-1
InChIKeyQBJFCAGIWWFFRZ-UHFFFAOYSA-N
XLogP13.57
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.22
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22,22-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-22-silanuida-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 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

11-tert-butyl-24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene
CID 166014459
11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 167406385
24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-11-tert-butyl-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaene
CID 166014245
24-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-18-phenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166013703
4-[4-tert-butyl-8-(4-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-yl]-3a,8b-dimethyl-2,3-dihydro-1H-cyclopenta[b]indol-7-amine
CID 163778529
19-[6-(4-tert-butylphenyl)-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]-16-(4-tert-butyl-2-phenylphenyl)-5,5,12,12-tetramethyl-26-phenyl-22-(4-phenylphenyl)-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23(28),24,26-dodecaene
CID 167394093
24-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3-methyl-8-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166015326
11-(4a,9a-dimethyl-6-pyridin-4-yl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-tert-butyl-8-(3-tert-butylphenyl)-17-phenyl-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 163528358
24-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-17-tert-butyl-21-(4-tert-butylphenyl)-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166015192
24-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-3,8-dimethyl-17-phenyl-21-(4-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene
CID 166013740
11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(4-tert-butyl-2-phenylphenyl)-18,18,20,20-tetramethyl-4-phenyl-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
CID 167392136
11-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-22,22-dimethyl-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 163961835

Frequently Asked Questions

What is the IUPAC name of 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22,22-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-22-silanuida-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22,22-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-22-silanuida-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 163890802) is 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22,22-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-22-silanuida-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22,22-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-22-silanuida-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22,22-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-22-silanuida-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1)c1cccc4c1B3c1c(cccc1[SiH-]4(c1ccccc1)c1ccccc1)N2c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22,22-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-22-silanuida-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is QBJFCAGIWWFFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H63BN3Si/c1-70(2,3)53-38-43-60-59(46-53)71(4)44-18-19-45-72(71,5)76(60)56-47-63-67-64(48-56)75(55-41-36-52(37-42-55)50-24-12-7-13-25-50)62-31-21-33-66-69(62)73(67)68-61(74(63)54-39-34-51(35-40-54)49-22-10-6-11-23-49)30-20-32-65(68)77(66,57-26-14-8-15-27-57)58-28-16-9-17-29-58/h6-17,20-43,46-48,77H,18-19,44-45H2,1-5H3/q-1.
What are the key properties of 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22,22-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-22-silanuida-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22,22-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-22-silanuida-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1009.22 g/mol, XLogP of 13.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22,22-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-22-silanuida-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 163890802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).