6-N-(9,9-dimethylfluoren-2-yl)-6-N-(3,5-diphenylphenyl)-1,8-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,6-diamine

C67H50N2 — CID 118581704

About 6-N-(9,9-dimethylfluoren-2-yl)-6-N-(3,5-diphenylphenyl)-1,8-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,6-diamine

6-N-(9,9-dimethylfluoren-2-yl)-6-N-(3,5-diphenylphenyl)-1,8-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,6-diamine (PubChem CID 118581704) has the molecular formula C67H50N2 and a molecular weight of 883.15 g/mol. Its IUPAC name is 6-N-(9,9-dimethylfluoren-2-yl)-6-N-(3,5-diphenylphenyl)-1,8-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,6-diamine.

Molecular Properties

• Compound Name: 6-N-(9,9-dimethylfluoren-2-yl)-6-N-(3,5-diphenylphenyl)-1,8-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,6-diamine
• PubChem CID: 118581704
• Molecular Formula: C67H50N2
• Molecular Weight: 883.15 g/mol
• Exact Mass: 882.40
• IUPAC Name: 6-N-(9,9-dimethylfluoren-2-yl)-6-N-(3,5-diphenylphenyl)-1,8-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,6-diamine
• SMILES: Cc1cc(N(c2ccccc2)c2ccccc2)c2ccc3c(N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc(C)c4c5ccccc5c1c2c34
• InChI: InChI=1S/C67H50N2/c1-43-37-61(68(49-25-13-7-14-26-49)50-27-15-8-16-28-50)57-35-36-58-62(38-44(2)64-56-31-18-17-30-55(56)63(43)65(57)66(58)64)69(51-33-34-54-53-29-19-20-32-59(53)67(3,4)60(54)42-51)52-40-47(45-21-9-5-10-22-45)39-48(41-52)46-23-11-6-12-24-46/h5-42H,1-4H3
• InChIKey: PPCBCQBNQVSSEN-UHFFFAOYSA-N
• XLogP: 18.93
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.15
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-(9,9-dimethylfluoren-2-yl)-6-N-(3,5-diphenylphenyl)-1,8-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,6-diamine?

The IUPAC name of 6-N-(9,9-dimethylfluoren-2-yl)-6-N-(3,5-diphenylphenyl)-1,8-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,6-diamine (CID 118581704) is 6-N-(9,9-dimethylfluoren-2-yl)-6-N-(3,5-diphenylphenyl)-1,8-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,6-diamine.

What is the SMILES notation for 6-N-(9,9-dimethylfluoren-2-yl)-6-N-(3,5-diphenylphenyl)-1,8-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,6-diamine?

The canonical SMILES for 6-N-(9,9-dimethylfluoren-2-yl)-6-N-(3,5-diphenylphenyl)-1,8-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,6-diamine is Cc1cc(N(c2ccccc2)c2ccccc2)c2ccc3c(N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc(C)c4c5ccccc5c1c2c34.

What is the InChIKey of 6-N-(9,9-dimethylfluoren-2-yl)-6-N-(3,5-diphenylphenyl)-1,8-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,6-diamine?

The InChIKey is PPCBCQBNQVSSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H50N2/c1-43-37-61(68(49-25-13-7-14-26-49)50-27-15-8-16-28-50)57-35-36-58-62(38-44(2)64-56-31-18-17-30-55(56)63(43)65(57)66(58)64)69(51-33-34-54-53-29-19-20-32-59(53)67(3,4)60(54)42-51)52-40-47(45-21-9-5-10-22-45)39-48(41-52)46-23-11-6-12-24-46/h5-42H,1-4H3.

What are the key properties of 6-N-(9,9-dimethylfluoren-2-yl)-6-N-(3,5-diphenylphenyl)-1,8-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,6-diamine?

6-N-(9,9-dimethylfluoren-2-yl)-6-N-(3,5-diphenylphenyl)-1,8-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,6-diamine has a molecular weight of 883.15 g/mol, XLogP of 18.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(9,9-dimethylfluoren-2-yl)-6-N-(3,5-diphenylphenyl)-1,8-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,6-diamine is sourced from PubChem (CID 118581704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).