3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile

C63H47N3 — CID 118895769

IUPAC3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile
SMILESCC1C=C(c2ccc(Nc3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c(-c3ccccc3)c2)C=C(c2ccccc2Nc2ccc(-c3cccc(C#N)c3)cc2)C1
InChIInChI=1S/C63H47N3/c1-43-36-49(39-50(37-43)55-24-12-14-27-61(55)65-53-31-28-45(29-32-53)47-19-15-16-44(38-47)42-64)48-30-35-62(58(40-48)46-17-5-2-6-18-46)66-54-33-34-57-56-25-11-13-26-59(56)63(60(57)41-54,51-20-7-3-8-21-51)52-22-9-4-10-23-52/h2-36,38-41,43,65-66H,37H2,1H3
InChIKeyLKVQFKYMRQQIPP-UHFFFAOYSA-N
MW846.09 g/mol
LogP16.25
Rot. Bonds10

About 3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile

3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile (PubChem CID 118895769) has the molecular formula C63H47N3 and a molecular weight of 846.09 g/mol. Its IUPAC name is 3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile
PubChem CID118895769
Molecular FormulaC63H47N3
Molecular Weight846.09 g/mol
Exact Mass845.38
IUPAC Name3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile
SMILESCC1C=C(c2ccc(Nc3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c(-c3ccccc3)c2)C=C(c2ccccc2Nc2ccc(-c3cccc(C#N)c3)cc2)C1
InChIInChI=1S/C63H47N3/c1-43-36-49(39-50(37-43)55-24-12-14-27-61(55)65-53-31-28-45(29-32-53)47-19-15-16-44(38-47)42-64)48-30-35-62(58(40-48)46-17-5-2-6-18-46)66-54-33-34-57-56-25-11-13-26-59(56)63(60(57)41-54,51-20-7-3-8-21-51)52-22-9-4-10-23-52/h2-36,38-41,43,65-66H,37H2,1H3
InChIKeyLKVQFKYMRQQIPP-UHFFFAOYSA-N
XLogP16.25
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.09
LogP ≤ 516.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile with MolForge

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Launch Full Analysis

Related Compounds

1-[(5S)-5-methyl-3-(9-naphthalen-1-ylcarbazol-3-yl)cyclohexa-1,3-dien-1-yl]-9,9-diphenyl-N-(3-phenylphenyl)fluoren-2-amine
CID 121343998
9,9-diphenyl-N-(2-phenylphenyl)fluoren-3-amine
CID 155297414
N-(2-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)-9,9-dimethylfluoren-2-amine
CID 156510122
N-(2-chlorophenyl)-9,9-diphenylfluoren-2-amine
CID 126695799
4-[3-[2-phenyl-4-[4-(3-phenylphenyl)phenyl]anilino]phenyl]benzonitrile
CID 118682618
9,9-diphenyl-N-[2-[3-(10-phenyl-14-azahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,17,19,21(25)-decaen-18-yl)phenyl]phenyl]fluoren-2-amine
CID 145085634
N-[4-[3-(9,9-dimethylfluoren-3-yl)-4-(4-phenylanilino)phenyl]-2-phenylphenyl]naphthalen-1-amine
CID 121343768
N-phenyl-2-[4-(9-phenylfluoren-9-yl)phenyl]aniline
CID 165158428
N-[4-[4-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]phenyl]-9,9-diphenylfluoren-2-amine
CID 177113841
3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile
CID 155765164
2-(1,13-diphenyl-13-pentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaenyl)-N-(4-phenylphenyl)aniline
CID 146414017
4-[4-[2-[3-(3-phenylphenyl)phenyl]anilino]phenyl]benzonitrile
CID 118675019

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile?
The IUPAC name of 3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile (CID 118895769) is 3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile is CC1C=C(c2ccc(Nc3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)c(-c3ccccc3)c2)C=C(c2ccccc2Nc2ccc(-c3cccc(C#N)c3)cc2)C1.
What is the InChIKey of 3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile?
The InChIKey is LKVQFKYMRQQIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H47N3/c1-43-36-49(39-50(37-43)55-24-12-14-27-61(55)65-53-31-28-45(29-32-53)47-19-15-16-44(38-47)42-64)48-30-35-62(58(40-48)46-17-5-2-6-18-46)66-54-33-34-57-56-25-11-13-26-59(56)63(60(57)41-54,51-20-7-3-8-21-51)52-22-9-4-10-23-52/h2-36,38-41,43,65-66H,37H2,1H3.
What are the key properties of 3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile?
3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile has a molecular weight of 846.09 g/mol, XLogP of 16.25, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-[4-[(9,9-diphenylfluoren-2-yl)amino]-3-phenylphenyl]-5-methylcyclohexa-1,3-dien-1-yl]anilino]phenyl]benzonitrile is sourced from PubChem (CID 118895769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).