4-(11-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)benzonitrile;4-[18-(4-cyanophenyl)-8,14-diphenyl-11-(N-phenylanilino)-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-nonaen-4-yl]benzonitrile;4-[8,14-diphenyl-11-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]benzonitrile
C154H100B3N13 — CID 158382021
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(11-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)benzonitrile;4-[18-(4-cyanophenyl)-8,14-diphenyl-11-(N-phenylanilino)-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-nonaen-4-yl]benzonitrile;4-[8,14-diphenyl-11-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)B2c4cc(-c5ccc(C#N)cc5)ccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c42)N3c2ccccc2)cc1.N#Cc1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)N3c2ccccc2)cc1.N#Cc1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c42)N3c2ccccc2)cc1
InChIInChI=1S/C56H36BN5.C49H31BN4.C49H33BN4/c58-37-39-21-25-41(26-22-39)43-29-31-52-50(33-43)57-51-34-44(42-27-23-40(38-59)24-28-42)30-32-53(51)62(48-19-11-4-12-20-48)55-36-49(35-54(56(55)57)61(52)47-17-9-3-10-18-47)60(45-13-5-1-6-14-45)46-15-7-2-8-16-46;51-32-33-23-25-34(26-24-33)35-27-28-46-42(29-35)50-41-19-9-12-22-45(41)52(36-13-3-1-4-14-36)47-30-38(31-48(49(47)50)53(46)37-15-5-2-6-16-37)54-43-20-10-7-17-39(43)40-18-8-11-21-44(40)54;51-34-35-25-27-36(28-26-35)37-29-30-46-44(31-37)50-43-23-13-14-24-45(43)53(40-19-9-3-10-20-40)47-32-42(33-48(49(47)50)54(46)41-21-11-4-12-22-41)52(38-15-5-1-6-16-38)39-17-7-2-8-18-39/h1-36H;1-31H;1-33H
InChIKeyGVXJDOCMLSPCOR-UHFFFAOYSA-N
MW2165.02 g/mol
LogP33.50
Rot. Bonds17
About 4-(11-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)benzonitrile;4-[18-(4-cyanophenyl)-8,14-diphenyl-11-(N-phenylanilino)-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-nonaen-4-yl]benzonitrile;4-[8,14-diphenyl-11-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]benzonitrile
4-(11-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)benzonitrile;4-[18-(4-cyanophenyl)-8,14-diphenyl-11-(N-phenylanilino)-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-nonaen-4-yl]benzonitrile;4-[8,14-diphenyl-11-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]benzonitrile (PubChem CID 158382021) has the molecular formula C154H100B3N13 and a molecular weight of 2165.02 g/mol. Its IUPAC name is 4-(11-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)benzonitrile;4-[18-(4-cyanophenyl)-8,14-diphenyl-11-(N-phenylanilino)-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-nonaen-4-yl]benzonitrile;4-[8,14-diphenyl-11-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]benzonitrile.
Molecular Properties
| Compound Name | 4-(11-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)benzonitrile;4-[18-(4-cyanophenyl)-8,14-diphenyl-11-(N-phenylanilino)-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-nonaen-4-yl]benzonitrile;4-[8,14-diphenyl-11-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]benzonitrile |
|---|---|
| PubChem CID | 158382021 |
| Molecular Formula | C154H100B3N13 |
| Molecular Weight | 2165.02 g/mol |
| Exact Mass | 2163.85 |
| IUPAC Name | 4-(11-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)benzonitrile;4-[18-(4-cyanophenyl)-8,14-diphenyl-11-(N-phenylanilino)-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-nonaen-4-yl]benzonitrile;4-[8,14-diphenyl-11-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]benzonitrile |
| SMILES | N#Cc1ccc(-c2ccc3c(c2)B2c4cc(-c5ccc(C#N)cc5)ccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c42)N3c2ccccc2)cc1.N#Cc1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)N3c2ccccc2)cc1.N#Cc1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c42)N3c2ccccc2)cc1 |
| InChI | InChI=1S/C56H36BN5.C49H31BN4.C49H33BN4/c58-37-39-21-25-41(26-22-39)43-29-31-52-50(33-43)57-51-34-44(42-27-23-40(38-59)24-28-42)30-32-53(51)62(48-19-11-4-12-20-48)55-36-49(35-54(56(55)57)61(52)47-17-9-3-10-18-47)60(45-13-5-1-6-14-45)46-15-7-2-8-16-46;51-32-33-23-25-34(26-24-33)35-27-28-46-42(29-35)50-41-19-9-12-22-45(41)52(36-13-3-1-4-14-36)47-30-38(31-48(49(47)50)53(46)37-15-5-2-6-16-37)54-43-20-10-7-17-39(43)40-18-8-11-21-44(40)54;51-34-35-25-27-36(28-26-35)37-29-30-46-44(31-37)50-43-23-13-14-24-45(43)53(40-19-9-3-10-20-40)47-32-42(33-48(49(47)50)54(46)41-21-11-4-12-22-41)52(38-15-5-1-6-16-38)39-17-7-2-8-18-39/h1-36H;1-31H;1-33H |
| InChIKey | GVXJDOCMLSPCOR-UHFFFAOYSA-N |
| XLogP | 33.50 |
| TPSA | 126.01 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 170 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2165.02 |
| LogP ≤ 5 | 33.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-(11-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)benzonitrile;4-[18-(4-cyanophenyl)-8,14-diphenyl-11-(N-phenylanilino)-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-nonaen-4-yl]benzonitrile;4-[8,14-diphenyl-11-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]benzonitrile?
The IUPAC name of 4-(11-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)benzonitrile;4-[18-(4-cyanophenyl)-8,14-diphenyl-11-(N-phenylanilino)-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-nonaen-4-yl]benzonitrile;4-[8,14-diphenyl-11-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]benzonitrile (CID 158382021) is 4-(11-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)benzonitrile;4-[18-(4-cyanophenyl)-8,14-diphenyl-11-(N-phenylanilino)-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-nonaen-4-yl]benzonitrile;4-[8,14-diphenyl-11-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]benzonitrile.
What is the SMILES notation for 4-(11-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)benzonitrile;4-[18-(4-cyanophenyl)-8,14-diphenyl-11-(N-phenylanilino)-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-nonaen-4-yl]benzonitrile;4-[8,14-diphenyl-11-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]benzonitrile?
The canonical SMILES for 4-(11-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)benzonitrile;4-[18-(4-cyanophenyl)-8,14-diphenyl-11-(N-phenylanilino)-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-nonaen-4-yl]benzonitrile;4-[8,14-diphenyl-11-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)B2c4cc(-c5ccc(C#N)cc5)ccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c42)N3c2ccccc2)cc1.N#Cc1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)N3c2ccccc2)cc1.N#Cc1ccc(-c2ccc3c(c2)B2c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c42)N3c2ccccc2)cc1.
What is the InChIKey of 4-(11-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)benzonitrile;4-[18-(4-cyanophenyl)-8,14-diphenyl-11-(N-phenylanilino)-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-nonaen-4-yl]benzonitrile;4-[8,14-diphenyl-11-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]benzonitrile?
The InChIKey is GVXJDOCMLSPCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36BN5.C49H31BN4.C49H33BN4/c58-37-39-21-25-41(26-22-39)43-29-31-52-50(33-43)57-51-34-44(42-27-23-40(38-59)24-28-42)30-32-53(51)62(48-19-11-4-12-20-48)55-36-49(35-54(56(55)57)61(52)47-17-9-3-10-18-47)60(45-13-5-1-6-14-45)46-15-7-2-8-16-46;51-32-33-23-25-34(26-24-33)35-27-28-46-42(29-35)50-41-19-9-12-22-45(41)52(36-13-3-1-4-14-36)47-30-38(31-48(49(47)50)53(46)37-15-5-2-6-16-37)54-43-20-10-7-17-39(43)40-18-8-11-21-44(40)54;51-34-35-25-27-36(28-26-35)37-29-30-46-44(31-37)50-43-23-13-14-24-45(43)53(40-19-9-3-10-20-40)47-32-42(33-48(49(47)50)54(46)41-21-11-4-12-22-41)52(38-15-5-1-6-16-38)39-17-7-2-8-18-39/h1-36H;1-31H;1-33H.
What are the key properties of 4-(11-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)benzonitrile;4-[18-(4-cyanophenyl)-8,14-diphenyl-11-(N-phenylanilino)-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-nonaen-4-yl]benzonitrile;4-[8,14-diphenyl-11-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]benzonitrile?
4-(11-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)benzonitrile;4-[18-(4-cyanophenyl)-8,14-diphenyl-11-(N-phenylanilino)-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-nonaen-4-yl]benzonitrile;4-[8,14-diphenyl-11-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]benzonitrile has a molecular weight of 2165.02 g/mol, XLogP of 33.50, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-carbazol-9-yl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl)benzonitrile;4-[18-(4-cyanophenyl)-8,14-diphenyl-11-(N-phenylanilino)-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-nonaen-4-yl]benzonitrile;4-[8,14-diphenyl-11-(N-phenylanilino)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-4-yl]benzonitrile is sourced from PubChem (CID 158382021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158382021 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.