7-N-(7H-benzo[c]fluoren-5-yl)-2-N-naphthalen-2-yl-7-N-phenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine

C57H38N2S — CID 130327132

About 7-N-(7H-benzo[c]fluoren-5-yl)-2-N-naphthalen-2-yl-7-N-phenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine

7-N-(7H-benzo[c]fluoren-5-yl)-2-N-naphthalen-2-yl-7-N-phenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine (PubChem CID 130327132) has the molecular formula C57H38N2S and a molecular weight of 783.01 g/mol. Its IUPAC name is 7-N-(7H-benzo[c]fluoren-5-yl)-2-N-naphthalen-2-yl-7-N-phenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine.

Molecular Properties

• Compound Name: 7-N-(7H-benzo[c]fluoren-5-yl)-2-N-naphthalen-2-yl-7-N-phenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
• PubChem CID: 130327132
• Molecular Formula: C57H38N2S
• Molecular Weight: 783.01 g/mol
• Exact Mass: 782.28
• IUPAC Name: 7-N-(7H-benzo[c]fluoren-5-yl)-2-N-naphthalen-2-yl-7-N-phenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3ccc4sc5cc(N(c6ccccc6)c6cc7c(c8ccccc68)-c6ccccc6C7)ccc5c4c3)cc2)cc1
• InChI: InChI=1S/C57H38N2S/c1-3-13-38(14-4-1)40-23-26-45(27-24-40)58(46-28-25-39-15-7-8-16-41(39)34-46)47-30-32-55-53(36-47)51-31-29-48(37-56(51)60-55)59(44-18-5-2-6-19-44)54-35-43-33-42-17-9-10-20-49(42)57(43)52-22-12-11-21-50(52)54/h1-32,34-37H,33H2
• InChIKey: LQSSRIAMZVPHQB-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.01
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 7-N-(7H-benzo[c]fluoren-5-yl)-2-N-naphthalen-2-yl-7-N-phenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?

The IUPAC name of 7-N-(7H-benzo[c]fluoren-5-yl)-2-N-naphthalen-2-yl-7-N-phenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine (CID 130327132) is 7-N-(7H-benzo[c]fluoren-5-yl)-2-N-naphthalen-2-yl-7-N-phenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine.

What is the SMILES notation for 7-N-(7H-benzo[c]fluoren-5-yl)-2-N-naphthalen-2-yl-7-N-phenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?

The canonical SMILES for 7-N-(7H-benzo[c]fluoren-5-yl)-2-N-naphthalen-2-yl-7-N-phenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine is c1ccc(-c2ccc(N(c3ccc4ccccc4c3)c3ccc4sc5cc(N(c6ccccc6)c6cc7c(c8ccccc68)-c6ccccc6C7)ccc5c4c3)cc2)cc1.

What is the InChIKey of 7-N-(7H-benzo[c]fluoren-5-yl)-2-N-naphthalen-2-yl-7-N-phenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?

The InChIKey is LQSSRIAMZVPHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N2S/c1-3-13-38(14-4-1)40-23-26-45(27-24-40)58(46-28-25-39-15-7-8-16-41(39)34-46)47-30-32-55-53(36-47)51-31-29-48(37-56(51)60-55)59(44-18-5-2-6-19-44)54-35-43-33-42-17-9-10-20-49(42)57(43)52-22-12-11-21-50(52)54/h1-32,34-37H,33H2.

What are the key properties of 7-N-(7H-benzo[c]fluoren-5-yl)-2-N-naphthalen-2-yl-7-N-phenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine?

7-N-(7H-benzo[c]fluoren-5-yl)-2-N-naphthalen-2-yl-7-N-phenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine has a molecular weight of 783.01 g/mol, XLogP of 16.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-(7H-benzo[c]fluoren-5-yl)-2-N-naphthalen-2-yl-7-N-phenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine is sourced from PubChem (CID 130327132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).