N,N-bis(4-tert-butylphenyl)-8-(3,6-ditert-butylcarbazol-9-yl)-9-(4,18-ditert-butyl-8,14-dioxa-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)carbazol-1-amine

C78H82BN3O2 — CID 170546452

About N,N-bis(4-tert-butylphenyl)-8-(3,6-ditert-butylcarbazol-9-yl)-9-(4,18-ditert-butyl-8,14-dioxa-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)carbazol-1-amine

N,N-bis(4-tert-butylphenyl)-8-(3,6-ditert-butylcarbazol-9-yl)-9-(4,18-ditert-butyl-8,14-dioxa-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)carbazol-1-amine (PubChem CID 170546452) has the molecular formula C78H82BN3O2 and a molecular weight of 1104.34 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-8-(3,6-ditert-butylcarbazol-9-yl)-9-(4,18-ditert-butyl-8,14-dioxa-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)carbazol-1-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-8-(3,6-ditert-butylcarbazol-9-yl)-9-(4,18-ditert-butyl-8,14-dioxa-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)carbazol-1-amine
• PubChem CID: 170546452
• Molecular Formula: C78H82BN3O2
• Molecular Weight: 1104.34 g/mol
• Exact Mass: 1103.65
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-8-(3,6-ditert-butylcarbazol-9-yl)-9-(4,18-ditert-butyl-8,14-dioxa-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)carbazol-1-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc3c4cccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4n(-c4cc5c6c(c4)Oc4ccc(C(C)(C)C)cc4B6c4cc(C(C)(C)C)ccc4O5)c23)cc1
• InChI: InChI=1S/C78H82BN3O2/c1-73(2,3)47-25-33-53(34-26-47)80(54-35-27-48(28-36-54)74(4,5)6)64-23-19-21-56-57-22-20-24-65(82-62-37-29-49(75(7,8)9)41-58(62)59-42-50(76(10,11)12)30-38-63(59)82)72(57)81(71(56)64)55-45-68-70-69(46-55)84-67-40-32-52(78(16,17)18)44-61(67)79(70)60-43-51(77(13,14)15)31-39-66(60)83-68/h19-46H,1-18H3
• InChIKey: XZNLXJCIJNASCP-UHFFFAOYSA-N
• XLogP: 19.86
• TPSA: 31.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.34
LogP ≤ 5	19.86
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 N,N-bis(4-tert-butylphenyl)-8-(3,6-ditert-butylcarbazol-9-yl)-9-(4,18-ditert-butyl-8,14-dioxa-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)carbazol-1-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-8-(3,6-ditert-butylcarbazol-9-yl)-9-(4,18-ditert-butyl-8,14-dioxa-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)carbazol-1-amine (CID 170546452) is N,N-bis(4-tert-butylphenyl)-8-(3,6-ditert-butylcarbazol-9-yl)-9-(4,18-ditert-butyl-8,14-dioxa-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)carbazol-1-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-8-(3,6-ditert-butylcarbazol-9-yl)-9-(4,18-ditert-butyl-8,14-dioxa-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)carbazol-1-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-8-(3,6-ditert-butylcarbazol-9-yl)-9-(4,18-ditert-butyl-8,14-dioxa-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)carbazol-1-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc3c4cccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4n(-c4cc5c6c(c4)Oc4ccc(C(C)(C)C)cc4B6c4cc(C(C)(C)C)ccc4O5)c23)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-8-(3,6-ditert-butylcarbazol-9-yl)-9-(4,18-ditert-butyl-8,14-dioxa-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)carbazol-1-amine?

The InChIKey is XZNLXJCIJNASCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H82BN3O2/c1-73(2,3)47-25-33-53(34-26-47)80(54-35-27-48(28-36-54)74(4,5)6)64-23-19-21-56-57-22-20-24-65(82-62-37-29-49(75(7,8)9)41-58(62)59-42-50(76(10,11)12)30-38-63(59)82)72(57)81(71(56)64)55-45-68-70-69(46-55)84-67-40-32-52(78(16,17)18)44-61(67)79(70)60-43-51(77(13,14)15)31-39-66(60)83-68/h19-46H,1-18H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-8-(3,6-ditert-butylcarbazol-9-yl)-9-(4,18-ditert-butyl-8,14-dioxa-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)carbazol-1-amine?

N,N-bis(4-tert-butylphenyl)-8-(3,6-ditert-butylcarbazol-9-yl)-9-(4,18-ditert-butyl-8,14-dioxa-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)carbazol-1-amine has a molecular weight of 1104.34 g/mol, XLogP of 19.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-8-(3,6-ditert-butylcarbazol-9-yl)-9-(4,18-ditert-butyl-8,14-dioxa-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)carbazol-1-amine is sourced from PubChem (CID 170546452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).