1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine

C66H47N5 — CID 89059839

About 1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine

1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine (PubChem CID 89059839) has the molecular formula C66H47N5 and a molecular weight of 910.14 g/mol. Its IUPAC name is 1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine
• PubChem CID: 89059839
• Molecular Formula: C66H47N5
• Molecular Weight: 910.14 g/mol
• Exact Mass: 909.38
• IUPAC Name: 1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine
• SMILES: C1=CC2c3cc(N(c4ccc(N(c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3N(c3ccccc3)C2C=C1
• InChI: InChI=1S/C66H47N5/c1-5-19-46(20-6-1)67(52-37-40-64-58(43-52)55-27-13-16-30-61(55)69(64)47-21-7-2-8-22-47)50-33-35-51(36-34-50)68(53-38-41-65-59(44-53)56-28-14-17-31-62(56)70(65)48-23-9-3-10-24-48)54-39-42-66-60(45-54)57-29-15-18-32-63(57)71(66)49-25-11-4-12-26-49/h1-45,56,62H
• InChIKey: SRLNWKIOOAYTIL-UHFFFAOYSA-N
• XLogP: 17.55
• TPSA: 19.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.14
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine?

The IUPAC name of 1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine (CID 89059839) is 1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine.

What is the SMILES notation for 1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine?

The canonical SMILES for 1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine is C1=CC2c3cc(N(c4ccc(N(c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3N(c3ccccc3)C2C=C1.

What is the InChIKey of 1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine?

The InChIKey is SRLNWKIOOAYTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H47N5/c1-5-19-46(20-6-1)67(52-37-40-64-58(43-52)55-27-13-16-30-61(55)69(64)47-21-7-2-8-22-47)50-33-35-51(36-34-50)68(53-38-41-65-59(44-53)56-28-14-17-31-62(56)70(65)48-23-9-3-10-24-48)54-39-42-66-60(45-54)57-29-15-18-32-63(57)71(66)49-25-11-4-12-26-49/h1-45,56,62H.

What are the key properties of 1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine?

1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine has a molecular weight of 910.14 g/mol, XLogP of 17.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-phenyl-4-N-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1-N,4-N-bis(9-phenylcarbazol-3-yl)benzene-1,4-diamine is sourced from PubChem (CID 89059839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).