N-(3-methylcyclohexa-1,5-dien-1-yl)-9,9-diphenyl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine

C68H50N2 — CID 145232530

About N-(3-methylcyclohexa-1,5-dien-1-yl)-9,9-diphenyl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine

N-(3-methylcyclohexa-1,5-dien-1-yl)-9,9-diphenyl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine (PubChem CID 145232530) has the molecular formula C68H50N2 and a molecular weight of 895.16 g/mol. Its IUPAC name is N-(3-methylcyclohexa-1,5-dien-1-yl)-9,9-diphenyl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine.

Molecular Properties

• Compound Name: N-(3-methylcyclohexa-1,5-dien-1-yl)-9,9-diphenyl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine
• PubChem CID: 145232530
• Molecular Formula: C68H50N2
• Molecular Weight: 895.16 g/mol
• Exact Mass: 894.40
• IUPAC Name: N-(3-methylcyclohexa-1,5-dien-1-yl)-9,9-diphenyl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine
• SMILES: CC1C=C(N(c2cccc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)c3)c2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)C=CC1
• InChI: InChI=1S/C68H50N2/c1-47-18-15-28-57(42-47)69(59-39-40-61-60-30-11-13-32-64(60)68(65(61)46-59,54-24-7-3-8-25-54)55-26-9-4-10-27-55)58-29-17-23-52(44-58)50-21-16-22-51(43-50)53-36-41-67-63(45-53)62-31-12-14-33-66(62)70(67)56-37-34-49(35-38-56)48-19-5-2-6-20-48/h2-17,19-47H,18H2,1H3
• InChIKey: IKELJVIZSCQLQG-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.16
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(3-methylcyclohexa-1,5-dien-1-yl)-9,9-diphenyl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine?

The IUPAC name of N-(3-methylcyclohexa-1,5-dien-1-yl)-9,9-diphenyl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine (CID 145232530) is N-(3-methylcyclohexa-1,5-dien-1-yl)-9,9-diphenyl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine.

What is the SMILES notation for N-(3-methylcyclohexa-1,5-dien-1-yl)-9,9-diphenyl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine?

The canonical SMILES for N-(3-methylcyclohexa-1,5-dien-1-yl)-9,9-diphenyl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine is CC1C=C(N(c2cccc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)c3)c2)c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)C=CC1.

What is the InChIKey of N-(3-methylcyclohexa-1,5-dien-1-yl)-9,9-diphenyl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine?

The InChIKey is IKELJVIZSCQLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50N2/c1-47-18-15-28-57(42-47)69(59-39-40-61-60-30-11-13-32-64(60)68(65(61)46-59,54-24-7-3-8-25-54)55-26-9-4-10-27-55)58-29-17-23-52(44-58)50-21-16-22-51(43-50)53-36-41-67-63(45-53)62-31-12-14-33-66(62)70(67)56-37-34-49(35-38-56)48-19-5-2-6-20-48/h2-17,19-47H,18H2,1H3.

What are the key properties of N-(3-methylcyclohexa-1,5-dien-1-yl)-9,9-diphenyl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine?

N-(3-methylcyclohexa-1,5-dien-1-yl)-9,9-diphenyl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine has a molecular weight of 895.16 g/mol, XLogP of 17.77, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylcyclohexa-1,5-dien-1-yl)-9,9-diphenyl-N-[3-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]phenyl]fluoren-2-amine is sourced from PubChem (CID 145232530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).