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

C67H50N2 — CID 118581637

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

8-N-(9,9-dimethylfluoren-2-yl)-8-N-(3,5-diphenylphenyl)-1,6-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,8-diamine (PubChem CID 118581637) has the molecular formula C67H50N2 and a molecular weight of 883.15 g/mol. Its IUPAC name is 8-N-(9,9-dimethylfluoren-2-yl)-8-N-(3,5-diphenylphenyl)-1,6-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,8-diamine.

Molecular Properties

• Compound Name: 8-N-(9,9-dimethylfluoren-2-yl)-8-N-(3,5-diphenylphenyl)-1,6-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,8-diamine
• PubChem CID: 118581637
• Molecular Formula: C67H50N2
• Molecular Weight: 883.15 g/mol
• Exact Mass: 882.40
• IUPAC Name: 8-N-(9,9-dimethylfluoren-2-yl)-8-N-(3,5-diphenylphenyl)-1,6-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,8-diamine
• SMILES: Cc1cc(N(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2c3ccccc3c3c(C)cc(N(c4ccccc4)c4ccccc4)c4ccc1c2c43
• InChI: InChI=1S/C67H50N2/c1-43-37-62(64-57-31-18-17-30-56(57)63-44(2)38-61(58-36-35-53(43)65(64)66(58)63)68(49-25-13-7-14-26-49)50-27-15-8-16-28-50)69(51-33-34-55-54-29-19-20-32-59(54)67(3,4)60(55)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: BHIFXAOEBFGSJF-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 8-N-(9,9-dimethylfluoren-2-yl)-8-N-(3,5-diphenylphenyl)-1,6-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,8-diamine?

The IUPAC name of 8-N-(9,9-dimethylfluoren-2-yl)-8-N-(3,5-diphenylphenyl)-1,6-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,8-diamine (CID 118581637) is 8-N-(9,9-dimethylfluoren-2-yl)-8-N-(3,5-diphenylphenyl)-1,6-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,8-diamine.

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

The canonical SMILES for 8-N-(9,9-dimethylfluoren-2-yl)-8-N-(3,5-diphenylphenyl)-1,6-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,8-diamine is Cc1cc(N(c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2c3ccccc3c3c(C)cc(N(c4ccccc4)c4ccccc4)c4ccc1c2c43.

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

The InChIKey is BHIFXAOEBFGSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H50N2/c1-43-37-62(64-57-31-18-17-30-56(57)63-44(2)38-61(58-36-35-53(43)65(64)66(58)63)68(49-25-13-7-14-26-49)50-27-15-8-16-28-50)69(51-33-34-55-54-29-19-20-32-59(54)67(3,4)60(55)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 8-N-(9,9-dimethylfluoren-2-yl)-8-N-(3,5-diphenylphenyl)-1,6-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,8-diamine?

8-N-(9,9-dimethylfluoren-2-yl)-8-N-(3,5-diphenylphenyl)-1,6-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,8-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 8-N-(9,9-dimethylfluoren-2-yl)-8-N-(3,5-diphenylphenyl)-1,6-dimethyl-3-N,3-N-diphenylbenzo[e]pyrene-3,8-diamine is sourced from PubChem (CID 118581637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).