11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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

C100H71BN4 — CID 174061481

About 11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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

11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 (PubChem CID 174061481) has the molecular formula C100H71BN4 and a molecular weight of 1339.51 g/mol. Its IUPAC name is 11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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.

Molecular Properties

• Compound Name: 11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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
• PubChem CID: 174061481
• Molecular Formula: C100H71BN4
• Molecular Weight: 1339.51 g/mol
• Exact Mass: 1338.58
• IUPAC Name: 11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1cc(-n4c5ccccc5c5ccccc54)ccc1B3c1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc1N2c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
• InChI: InChI=1S/C100H71BN4/c1-100(2,3)76-63-95-97-96(64-76)105(99-84(70-39-19-8-20-40-70)60-75(67-33-13-5-14-34-67)61-85(99)71-41-21-9-22-42-71)94-65-78(103-89-48-28-25-45-79(89)80-46-26-29-49-90(80)103)53-55-88(94)101(97)87-54-51-73(72-52-56-92-86(57-72)81-47-27-30-50-91(81)102(92)77-43-23-10-24-44-77)62-93(87)104(95)98-82(68-35-15-6-16-36-68)58-74(66-31-11-4-12-32-66)59-83(98)69-37-17-7-18-38-69/h4-65H,1-3H3
• InChIKey: VEIINFAWVKLUAN-UHFFFAOYSA-N
• XLogP: 24.93
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1339.51
LogP ≤ 5	24.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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?

The IUPAC name of 11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 174061481) is 11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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.

What is the SMILES notation for 11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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?

The canonical SMILES for 11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(-c4ccccc4)cc1-c1ccccc1)c1cc(-n4c5ccccc5c5ccccc54)ccc1B3c1ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc1N2c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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?

The InChIKey is VEIINFAWVKLUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H71BN4/c1-100(2,3)76-63-95-97-96(64-76)105(99-84(70-39-19-8-20-40-70)60-75(67-33-13-5-14-34-67)61-85(99)71-41-21-9-22-42-71)94-65-78(103-89-48-28-25-45-79(89)80-46-26-29-49-90(80)103)53-55-88(94)101(97)87-54-51-73(72-52-56-92-86(57-72)81-47-27-30-50-91(81)102(92)77-43-23-10-24-44-77)62-93(87)104(95)98-82(68-35-15-6-16-36-68)58-74(66-31-11-4-12-32-66)59-83(98)69-37-17-7-18-38-69/h4-65H,1-3H3.

What are the key properties of 11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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?

11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 has a molecular weight of 1339.51 g/mol, XLogP of 24.93, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5-carbazol-9-yl-17-(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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 is sourced from PubChem (CID 174061481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).