1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine

C82H78N4 — CID 59816003

About 1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine

1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine (PubChem CID 59816003) has the molecular formula C82H78N4 and a molecular weight of 1119.55 g/mol. Its IUPAC name is 1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
• PubChem CID: 59816003
• Molecular Formula: C82H78N4
• Molecular Weight: 1119.55 g/mol
• Exact Mass: 1118.62
• IUPAC Name: 1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5)cc4)c3)cc2)cc1
• InChI: InChI=1S/C82H78N4/c1-79(2,3)59-34-46-75-71(50-59)72-51-60(80(4,5)6)35-47-76(72)85(75)67-42-30-57(31-43-67)55-26-38-65(39-27-55)83(63-20-15-13-16-21-63)69-24-19-25-70(54-69)84(64-22-17-14-18-23-64)66-40-28-56(29-41-66)58-32-44-68(45-33-58)86-77-48-36-61(81(7,8)9)52-73(77)74-53-62(82(10,11)12)37-49-78(74)86/h13-54H,1-12H3
• InChIKey: VQJKMKVKPBSIJS-UHFFFAOYSA-N
• XLogP: 23.34
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1119.55
LogP ≤ 5	23.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?

The IUPAC name of 1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine (CID 59816003) is 1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?

The canonical SMILES for 1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2ccc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4ccc(-c5ccc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc5)cc4)c3)cc2)cc1.

What is the InChIKey of 1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?

The InChIKey is VQJKMKVKPBSIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H78N4/c1-79(2,3)59-34-46-75-71(50-59)72-51-60(80(4,5)6)35-47-76(72)85(75)67-42-30-57(31-43-67)55-26-38-65(39-27-55)83(63-20-15-13-16-21-63)69-24-19-25-70(54-69)84(64-22-17-14-18-23-64)66-40-28-56(29-41-66)58-32-44-68(45-33-58)86-77-48-36-61(81(7,8)9)52-73(77)74-53-62(82(10,11)12)37-49-78(74)86/h13-54H,1-12H3.

What are the key properties of 1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine?

1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine has a molecular weight of 1119.55 g/mol, XLogP of 23.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 59816003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).