3-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[2-(2,6-diphenylphenyl)ethyl]-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-11-yl]-5-tert-butylbenzonitrile

C109H102BN5 — CID 170529984

About 3-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[2-(2,6-diphenylphenyl)ethyl]-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-11-yl]-5-tert-butylbenzonitrile

3-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[2-(2,6-diphenylphenyl)ethyl]-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-11-yl]-5-tert-butylbenzonitrile (PubChem CID 170529984) has the molecular formula C109H102BN5 and a molecular weight of 1492.86 g/mol. Its IUPAC name is 3-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[2-(2,6-diphenylphenyl)ethyl]-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-11-yl]-5-tert-butylbenzonitrile.

Molecular Properties

• Compound Name: 3-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[2-(2,6-diphenylphenyl)ethyl]-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-11-yl]-5-tert-butylbenzonitrile
• PubChem CID: 170529984
• Molecular Formula: C109H102BN5
• Molecular Weight: 1492.86 g/mol
• Exact Mass: 1491.82
• IUPAC Name: 3-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[2-(2,6-diphenylphenyl)ethyl]-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-11-yl]-5-tert-butylbenzonitrile
• SMILES: CC(C)(C)c1cc(C#N)cc(-c2cc3c4c(c2)N(CCc2c(-c5ccccc5)cccc2-c2ccccc2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc2N3CCc2c(-c3ccccc3)cccc2-c2ccccc2)c1
• InChI: InChI=1S/C109H102BN5/c1-105(2,3)77-42-50-96-90(63-77)91-64-78(106(4,5)6)43-51-97(91)114(96)82-46-48-94-100(67-82)112(56-54-88-84(71-30-20-16-21-31-71)38-28-39-85(88)72-32-22-17-23-33-72)102-61-76(75-58-70(69-111)59-81(60-75)109(13,14)15)62-103-104(102)110(94)95-49-47-83(115-98-52-44-79(107(7,8)9)65-92(98)93-66-80(108(10,11)12)45-53-99(93)115)68-101(95)113(103)57-55-89-86(73-34-24-18-25-35-73)40-29-41-87(89)74-36-26-19-27-37-74/h16-53,58-68H,54-57H2,1-15H3
• InChIKey: OCGHVNRQTTUYGJ-UHFFFAOYSA-N
• XLogP: 26.48
• TPSA: 40.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1492.86
LogP ≤ 5	26.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[2-(2,6-diphenylphenyl)ethyl]-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-11-yl]-5-tert-butylbenzonitrile?

The IUPAC name of 3-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[2-(2,6-diphenylphenyl)ethyl]-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-11-yl]-5-tert-butylbenzonitrile (CID 170529984) is 3-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[2-(2,6-diphenylphenyl)ethyl]-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-11-yl]-5-tert-butylbenzonitrile.

What is the SMILES notation for 3-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[2-(2,6-diphenylphenyl)ethyl]-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-11-yl]-5-tert-butylbenzonitrile?

The canonical SMILES for 3-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[2-(2,6-diphenylphenyl)ethyl]-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-11-yl]-5-tert-butylbenzonitrile is CC(C)(C)c1cc(C#N)cc(-c2cc3c4c(c2)N(CCc2c(-c5ccccc5)cccc2-c2ccccc2)c2cc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2B4c2ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc2N3CCc2c(-c3ccccc3)cccc2-c2ccccc2)c1.

What is the InChIKey of 3-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[2-(2,6-diphenylphenyl)ethyl]-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-11-yl]-5-tert-butylbenzonitrile?

The InChIKey is OCGHVNRQTTUYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H102BN5/c1-105(2,3)77-42-50-96-90(63-77)91-64-78(106(4,5)6)43-51-97(91)114(96)82-46-48-94-100(67-82)112(56-54-88-84(71-30-20-16-21-31-71)38-28-39-85(88)72-32-22-17-23-33-72)102-61-76(75-58-70(69-111)59-81(60-75)109(13,14)15)62-103-104(102)110(94)95-49-47-83(115-98-52-44-79(107(7,8)9)65-92(98)93-66-80(108(10,11)12)45-53-99(93)115)68-101(95)113(103)57-55-89-86(73-34-24-18-25-35-73)40-29-41-87(89)74-36-26-19-27-37-74/h16-53,58-68H,54-57H2,1-15H3.

What are the key properties of 3-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[2-(2,6-diphenylphenyl)ethyl]-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-11-yl]-5-tert-butylbenzonitrile?

3-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[2-(2,6-diphenylphenyl)ethyl]-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-11-yl]-5-tert-butylbenzonitrile has a molecular weight of 1492.86 g/mol, XLogP of 26.48, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,17-bis(3,6-ditert-butylcarbazol-9-yl)-8,14-bis[2-(2,6-diphenylphenyl)ethyl]-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-11-yl]-5-tert-butylbenzonitrile is sourced from PubChem (CID 170529984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).