5-N,5-N-bis(9-amino-7-phenylbenzo[c]carbazol-5-yl)-7-phenylbenzo[c]carbazole-5,9-diamine

C66H45N7 — CID 163997434

About 5-N,5-N-bis(9-amino-7-phenylbenzo[c]carbazol-5-yl)-7-phenylbenzo[c]carbazole-5,9-diamine

5-N,5-N-bis(9-amino-7-phenylbenzo[c]carbazol-5-yl)-7-phenylbenzo[c]carbazole-5,9-diamine (PubChem CID 163997434) has the molecular formula C66H45N7 and a molecular weight of 936.14 g/mol. Its IUPAC name is 5-N,5-N-bis(9-amino-7-phenylbenzo[c]carbazol-5-yl)-7-phenylbenzo[c]carbazole-5,9-diamine.

Molecular Properties

• Compound Name: 5-N,5-N-bis(9-amino-7-phenylbenzo[c]carbazol-5-yl)-7-phenylbenzo[c]carbazole-5,9-diamine
• PubChem CID: 163997434
• Molecular Formula: C66H45N7
• Molecular Weight: 936.14 g/mol
• Exact Mass: 935.37
• IUPAC Name: 5-N,5-N-bis(9-amino-7-phenylbenzo[c]carbazol-5-yl)-7-phenylbenzo[c]carbazole-5,9-diamine
• SMILES: Nc1ccc2c3c4ccccc4c(N(c4cc5c(c6ccccc46)c4ccc(N)cc4n5-c4ccccc4)c4cc5c(c6ccccc46)c4ccc(N)cc4n5-c4ccccc4)cc3n(-c3ccccc3)c2c1
• InChI: InChI=1S/C66H45N7/c67-40-28-31-52-55(34-40)70(43-16-4-1-5-17-43)61-37-58(46-22-10-13-25-49(46)64(52)61)73(59-38-62-65(50-26-14-11-23-47(50)59)53-32-29-41(68)35-56(53)71(62)44-18-6-2-7-19-44)60-39-63-66(51-27-15-12-24-48(51)60)54-33-30-42(69)36-57(54)72(63)45-20-8-3-9-21-45/h1-39H,67-69H2
• InChIKey: UFYKOXRGDBYCNB-UHFFFAOYSA-N
• XLogP: 16.65
• TPSA: 96.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.14
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N,5-N-bis(9-amino-7-phenylbenzo[c]carbazol-5-yl)-7-phenylbenzo[c]carbazole-5,9-diamine?

The IUPAC name of 5-N,5-N-bis(9-amino-7-phenylbenzo[c]carbazol-5-yl)-7-phenylbenzo[c]carbazole-5,9-diamine (CID 163997434) is 5-N,5-N-bis(9-amino-7-phenylbenzo[c]carbazol-5-yl)-7-phenylbenzo[c]carbazole-5,9-diamine.

What is the SMILES notation for 5-N,5-N-bis(9-amino-7-phenylbenzo[c]carbazol-5-yl)-7-phenylbenzo[c]carbazole-5,9-diamine?

The canonical SMILES for 5-N,5-N-bis(9-amino-7-phenylbenzo[c]carbazol-5-yl)-7-phenylbenzo[c]carbazole-5,9-diamine is Nc1ccc2c3c4ccccc4c(N(c4cc5c(c6ccccc46)c4ccc(N)cc4n5-c4ccccc4)c4cc5c(c6ccccc46)c4ccc(N)cc4n5-c4ccccc4)cc3n(-c3ccccc3)c2c1.

What is the InChIKey of 5-N,5-N-bis(9-amino-7-phenylbenzo[c]carbazol-5-yl)-7-phenylbenzo[c]carbazole-5,9-diamine?

The InChIKey is UFYKOXRGDBYCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45N7/c67-40-28-31-52-55(34-40)70(43-16-4-1-5-17-43)61-37-58(46-22-10-13-25-49(46)64(52)61)73(59-38-62-65(50-26-14-11-23-47(50)59)53-32-29-41(68)35-56(53)71(62)44-18-6-2-7-19-44)60-39-63-66(51-27-15-12-24-48(51)60)54-33-30-42(69)36-57(54)72(63)45-20-8-3-9-21-45/h1-39H,67-69H2.

What are the key properties of 5-N,5-N-bis(9-amino-7-phenylbenzo[c]carbazol-5-yl)-7-phenylbenzo[c]carbazole-5,9-diamine?

5-N,5-N-bis(9-amino-7-phenylbenzo[c]carbazol-5-yl)-7-phenylbenzo[c]carbazole-5,9-diamine has a molecular weight of 936.14 g/mol, XLogP of 16.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N-bis(9-amino-7-phenylbenzo[c]carbazol-5-yl)-7-phenylbenzo[c]carbazole-5,9-diamine is sourced from PubChem (CID 163997434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).