7-[(E)-2-[4-[4-[cyclohexa-1,5-dien-1-yl(diphenyl)methyl]phenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine

C62H53N — CID 89067093

About 7-[(E)-2-[4-[4-[cyclohexa-1,5-dien-1-yl(diphenyl)methyl]phenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine

7-[(E)-2-[4-[4-[cyclohexa-1,5-dien-1-yl(diphenyl)methyl]phenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine (PubChem CID 89067093) has the molecular formula C62H53N and a molecular weight of 812.11 g/mol. Its IUPAC name is 7-[(E)-2-[4-[4-[cyclohexa-1,5-dien-1-yl(diphenyl)methyl]phenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine.

Molecular Properties

• Compound Name: 7-[(E)-2-[4-[4-[cyclohexa-1,5-dien-1-yl(diphenyl)methyl]phenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine
• PubChem CID: 89067093
• Molecular Formula: C62H53N
• Molecular Weight: 812.11 g/mol
• Exact Mass: 811.42
• IUPAC Name: 7-[(E)-2-[4-[4-[cyclohexa-1,5-dien-1-yl(diphenyl)methyl]phenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine
• SMILES: CCC1(CC)c2cc(/C=C/c3ccc(-c4ccc(C(C5=CCCC=C5)(c5ccccc5)c5ccccc5)cc4)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
• InChI: InChI=1S/C62H53N/c1-3-61(4-2)59-44-47(34-42-57(59)58-43-41-56(45-60(58)61)63(54-26-16-8-17-27-54)55-28-18-9-19-29-55)31-30-46-32-35-48(36-33-46)49-37-39-53(40-38-49)62(50-20-10-5-11-21-50,51-22-12-6-13-23-51)52-24-14-7-15-25-52/h5-6,8-14,16-45H,3-4,7,15H2,1-2H3/b31-30+
• InChIKey: GZWQGGMOIVUNFP-NVQSTNCTSA-N
• XLogP: 16.69
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.11
LogP ≤ 5	16.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-[4-[4-[cyclohexa-1,5-dien-1-yl(diphenyl)methyl]phenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine?

The IUPAC name of 7-[(E)-2-[4-[4-[cyclohexa-1,5-dien-1-yl(diphenyl)methyl]phenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine (CID 89067093) is 7-[(E)-2-[4-[4-[cyclohexa-1,5-dien-1-yl(diphenyl)methyl]phenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine.

What is the SMILES notation for 7-[(E)-2-[4-[4-[cyclohexa-1,5-dien-1-yl(diphenyl)methyl]phenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine?

The canonical SMILES for 7-[(E)-2-[4-[4-[cyclohexa-1,5-dien-1-yl(diphenyl)methyl]phenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine is CCC1(CC)c2cc(/C=C/c3ccc(-c4ccc(C(C5=CCCC=C5)(c5ccccc5)c5ccccc5)cc4)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.

What is the InChIKey of 7-[(E)-2-[4-[4-[cyclohexa-1,5-dien-1-yl(diphenyl)methyl]phenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine?

The InChIKey is GZWQGGMOIVUNFP-NVQSTNCTSA-N. The full InChI is InChI=1S/C62H53N/c1-3-61(4-2)59-44-47(34-42-57(59)58-43-41-56(45-60(58)61)63(54-26-16-8-17-27-54)55-28-18-9-19-29-55)31-30-46-32-35-48(36-33-46)49-37-39-53(40-38-49)62(50-20-10-5-11-21-50,51-22-12-6-13-23-51)52-24-14-7-15-25-52/h5-6,8-14,16-45H,3-4,7,15H2,1-2H3/b31-30+.

What are the key properties of 7-[(E)-2-[4-[4-[cyclohexa-1,5-dien-1-yl(diphenyl)methyl]phenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine?

7-[(E)-2-[4-[4-[cyclohexa-1,5-dien-1-yl(diphenyl)methyl]phenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine has a molecular weight of 812.11 g/mol, XLogP of 16.69, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(E)-2-[4-[4-[cyclohexa-1,5-dien-1-yl(diphenyl)methyl]phenyl]phenyl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine is sourced from PubChem (CID 89067093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).