1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine

C66H44N4 — CID 170410725

About 1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine

1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine (PubChem CID 170410725) has the molecular formula C66H44N4 and a molecular weight of 893.11 g/mol. Its IUPAC name is 1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine.

Molecular Properties

• Compound Name: 1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine
• PubChem CID: 170410725
• Molecular Formula: C66H44N4
• Molecular Weight: 893.11 g/mol
• Exact Mass: 892.36
• IUPAC Name: 1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine
• SMILES: c1ccc(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2cccc3c2ccc2c4cccc(N(c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4ccc32)cc1
• InChI: InChI=1S/C66H44N4/c1-5-19-45(20-6-1)67(49-35-41-65-59(43-49)55-27-13-15-31-63(55)69(65)47-23-9-3-10-24-47)61-33-17-29-51-53-38-40-58-52(54(53)37-39-57(51)61)30-18-34-62(58)68(46-21-7-2-8-22-46)50-36-42-66-60(44-50)56-28-14-16-32-64(56)70(66)48-25-11-4-12-26-48/h1-44H
• InChIKey: PACSMJFFCPBNMB-UHFFFAOYSA-N
• XLogP: 18.28
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.11
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine?

The IUPAC name of 1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine (CID 170410725) is 1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine.

What is the SMILES notation for 1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine?

The canonical SMILES for 1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine is c1ccc(N(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2cccc3c2ccc2c4cccc(N(c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4ccc32)cc1.

What is the InChIKey of 1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine?

The InChIKey is PACSMJFFCPBNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N4/c1-5-19-45(20-6-1)67(49-35-41-65-59(43-49)55-27-13-15-31-63(55)69(65)47-23-9-3-10-24-47)61-33-17-29-51-53-38-40-58-52(54(53)37-39-57(51)61)30-18-34-62(58)68(46-21-7-2-8-22-46)50-36-42-66-60(44-50)56-28-14-16-32-64(56)70(66)48-25-11-4-12-26-48/h1-44H.

What are the key properties of 1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine?

1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine has a molecular weight of 893.11 g/mol, XLogP of 18.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine is sourced from PubChem (CID 170410725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).