9-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-nonaen-11-yl]-N,N-diphenylcarbazol-1-amine

C60H56BN3O — CID 170546686

About 9-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-nonaen-11-yl]-N,N-diphenylcarbazol-1-amine

9-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-nonaen-11-yl]-N,N-diphenylcarbazol-1-amine (PubChem CID 170546686) has the molecular formula C60H56BN3O and a molecular weight of 845.94 g/mol. Its IUPAC name is 9-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-nonaen-11-yl]-N,N-diphenylcarbazol-1-amine.

Molecular Properties

• Compound Name: 9-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-nonaen-11-yl]-N,N-diphenylcarbazol-1-amine
• PubChem CID: 170546686
• Molecular Formula: C60H56BN3O
• Molecular Weight: 845.94 g/mol
• Exact Mass: 845.45
• IUPAC Name: 9-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-nonaen-11-yl]-N,N-diphenylcarbazol-1-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4Oc4cc(-n5c6ccccc6c6cccc(N(c7ccccc7)c7ccccc7)c65)cc2c43)cc1
• InChI: InChI=1S/C60H56BN3O/c1-58(2,3)39-27-31-44(32-28-39)63-51-33-29-40(59(4,5)6)35-48(51)61-49-36-41(60(7,8)9)30-34-54(49)65-55-38-45(37-53(63)56(55)61)64-50-25-17-16-23-46(50)47-24-18-26-52(57(47)64)62(42-19-12-10-13-20-42)43-21-14-11-15-22-43/h10-38H,1-9H3
• InChIKey: MRDGGPHPRHGFGR-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.94
LogP ≤ 5	14.55
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 9-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-nonaen-11-yl]-N,N-diphenylcarbazol-1-amine?

The IUPAC name of 9-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-nonaen-11-yl]-N,N-diphenylcarbazol-1-amine (CID 170546686) is 9-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-nonaen-11-yl]-N,N-diphenylcarbazol-1-amine.

What is the SMILES notation for 9-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-nonaen-11-yl]-N,N-diphenylcarbazol-1-amine?

The canonical SMILES for 9-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-nonaen-11-yl]-N,N-diphenylcarbazol-1-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4Oc4cc(-n5c6ccccc6c6cccc(N(c7ccccc7)c7ccccc7)c65)cc2c43)cc1.

What is the InChIKey of 9-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-nonaen-11-yl]-N,N-diphenylcarbazol-1-amine?

The InChIKey is MRDGGPHPRHGFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H56BN3O/c1-58(2,3)39-27-31-44(32-28-39)63-51-33-29-40(59(4,5)6)35-48(51)61-49-36-41(60(7,8)9)30-34-54(49)65-55-38-45(37-53(63)56(55)61)64-50-25-17-16-23-46(50)47-24-18-26-52(57(47)64)62(42-19-12-10-13-20-42)43-21-14-11-15-22-43/h10-38H,1-9H3.

What are the key properties of 9-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-nonaen-11-yl]-N,N-diphenylcarbazol-1-amine?

9-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-nonaen-11-yl]-N,N-diphenylcarbazol-1-amine has a molecular weight of 845.94 g/mol, XLogP of 14.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4,18-ditert-butyl-14-(4-tert-butylphenyl)-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-nonaen-11-yl]-N,N-diphenylcarbazol-1-amine is sourced from PubChem (CID 170546686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).