4,18-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-methyl-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

C71H69BN4 — CID 165152744

About 4,18-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-methyl-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

4,18-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-methyl-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 165152744) has the molecular formula C71H69BN4 and a molecular weight of 989.17 g/mol. Its IUPAC name is 4,18-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-methyl-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: 4,18-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-methyl-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: 165152744
• Molecular Formula: C71H69BN4
• Molecular Weight: 989.17 g/mol
• Exact Mass: 988.56
• IUPAC Name: 4,18-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-methyl-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: Cc1cc2c3c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(-n4c5ccccc5c5ccccc54)cc1B3c1cc(-n3c4ccccc4c4ccccc43)ccc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C71H69BN4/c1-44-34-65-67-66(35-44)76(52-40-47(70(8,9)10)37-48(41-52)71(11,12)13)64-33-31-50(74-61-28-20-16-24-55(61)56-25-17-21-29-62(56)74)43-58(64)72(67)57-42-49(73-59-26-18-14-22-53(59)54-23-15-19-27-60(54)73)30-32-63(57)75(65)51-38-45(68(2,3)4)36-46(39-51)69(5,6)7/h14-43H,1-13H3
• InChIKey: HJWBFJAMTMJOPP-UHFFFAOYSA-N
• XLogP: 17.46
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.17
LogP ≤ 5	17.46
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 4,18-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-methyl-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 4,18-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-methyl-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 165152744) is 4,18-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-methyl-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 4,18-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-methyl-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 4,18-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-methyl-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 Cc1cc2c3c(c1)N(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccc(-n4c5ccccc5c5ccccc54)cc1B3c1cc(-n3c4ccccc4c4ccccc43)ccc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of 4,18-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-methyl-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 HJWBFJAMTMJOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H69BN4/c1-44-34-65-67-66(35-44)76(52-40-47(70(8,9)10)37-48(41-52)71(11,12)13)64-33-31-50(74-61-28-20-16-24-55(61)56-25-17-21-29-62(56)74)43-58(64)72(67)57-42-49(73-59-26-18-14-22-53(59)54-23-15-19-27-60(54)73)30-32-63(57)75(65)51-38-45(68(2,3)4)36-46(39-51)69(5,6)7/h14-43H,1-13H3.

What are the key properties of 4,18-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-methyl-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?

4,18-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-methyl-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 989.17 g/mol, XLogP of 17.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-di(carbazol-9-yl)-8,14-bis(3,5-ditert-butylphenyl)-11-methyl-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 165152744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).