4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)carbazol-9-yl]-8-oxa-14-aza-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

C72H61BN4O — CID 170546530

About 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)carbazol-9-yl]-8-oxa-14-aza-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-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)carbazol-9-yl]-8-oxa-14-aza-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 170546530) has the molecular formula C72H61BN4O and a molecular weight of 1009.12 g/mol. Its IUPAC name is 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)carbazol-9-yl]-8-oxa-14-aza-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-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)carbazol-9-yl]-8-oxa-14-aza-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: 170546530
• Molecular Formula: C72H61BN4O
• Molecular Weight: 1009.12 g/mol
• Exact Mass: 1008.49
• IUPAC Name: 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)carbazol-9-yl]-8-oxa-14-aza-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)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4Oc4cc(-n5c6c(-n7c8ccccc8c8ccccc87)cccc6c6cccc(-n7c8ccccc8c8ccccc87)c65)cc2c43)cc1
• InChI: InChI=1S/C72H61BN4O/c1-70(2,3)44-32-36-47(37-33-44)74-61-38-34-45(71(4,5)6)40-55(61)73-56-41-46(72(7,8)9)35-39-65(56)78-66-43-48(42-64(74)67(66)73)75-68-53(24-18-30-62(68)76-57-26-14-10-20-49(57)50-21-11-15-27-58(50)76)54-25-19-31-63(69(54)75)77-59-28-16-12-22-51(59)52-23-13-17-29-60(52)77/h10-43H,1-9H3
• InChIKey: KDWZTGIMTZFRLX-UHFFFAOYSA-N
• XLogP: 17.28
• TPSA: 27.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.12
LogP ≤ 5	17.28
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 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)carbazol-9-yl]-8-oxa-14-aza-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-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)carbazol-9-yl]-8-oxa-14-aza-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 170546530) is 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)carbazol-9-yl]-8-oxa-14-aza-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-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)carbazol-9-yl]-8-oxa-14-aza-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-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)carbazol-9-yl]-8-oxa-14-aza-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)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4Oc4cc(-n5c6c(-n7c8ccccc8c8ccccc87)cccc6c6cccc(-n7c8ccccc8c8ccccc87)c65)cc2c43)cc1.

What is the InChIKey of 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)carbazol-9-yl]-8-oxa-14-aza-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 KDWZTGIMTZFRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H61BN4O/c1-70(2,3)44-32-36-47(37-33-44)74-61-38-34-45(71(4,5)6)40-55(61)73-56-41-46(72(7,8)9)35-39-65(56)78-66-43-48(42-64(74)67(66)73)75-68-53(24-18-30-62(68)76-57-26-14-10-20-49(57)50-21-11-15-27-58(50)76)54-25-19-31-63(69(54)75)77-59-28-16-12-22-51(59)52-23-13-17-29-60(52)77/h10-43H,1-9H3.

What are the key properties of 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)carbazol-9-yl]-8-oxa-14-aza-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-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)carbazol-9-yl]-8-oxa-14-aza-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 1009.12 g/mol, XLogP of 17.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-[1,8-di(carbazol-9-yl)carbazol-9-yl]-8-oxa-14-aza-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 170546530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).