2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluorene

C47H46 — CID 157239867

IUPAC2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluorene
SMILESCc1cccc(C2=CC=CC2c2c(C(C)(C)C)ccc3c2Cc2cc(C(C)(C)C=C(c4ccccc4)c4ccccc4)ccc2-3)c1C
InChIInChI=1S/C47H46/c1-31-16-14-21-37(32(31)2)39-22-15-23-41(39)45-42-29-35-28-36(24-25-38(35)40(42)26-27-44(45)46(3,4)5)47(6,7)30-43(33-17-10-8-11-18-33)34-19-12-9-13-20-34/h8-28,30,41H,29H2,1-7H3
InChIKeyIUJQIHJTPFLDEE-UHFFFAOYSA-N
MW610.89 g/mol
LogP12.32
Rot. Bonds6

About 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluorene

2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluorene (PubChem CID 157239867) has the molecular formula C47H46 and a molecular weight of 610.89 g/mol. Its IUPAC name is 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluorene.

Molecular Properties

Compound Name2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluorene
PubChem CID157239867
Molecular FormulaC47H46
Molecular Weight610.89 g/mol
Exact Mass610.36
IUPAC Name2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluorene
SMILESCc1cccc(C2=CC=CC2c2c(C(C)(C)C)ccc3c2Cc2cc(C(C)(C)C=C(c4ccccc4)c4ccccc4)ccc2-3)c1C
InChIInChI=1S/C47H46/c1-31-16-14-21-37(32(31)2)39-22-15-23-41(39)45-42-29-35-28-36(24-25-38(35)40(42)26-27-44(45)46(3,4)5)47(6,7)30-43(33-17-10-8-11-18-33)34-19-12-9-13-20-34/h8-28,30,41H,29H2,1-7H3
InChIKeyIUJQIHJTPFLDEE-UHFFFAOYSA-N
XLogP12.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.89
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Launch Full Analysis

Related Compounds

2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluoren-9-ide;hafnium;dichloride
CID 157239866
2-tert-butyl-1-cyclopenta-2,4-dien-1-yl-7-(2,4-dimethylpent-3-en-2-yl)-9H-fluorene
CID 172756079
3-tert-butyl-1-cyclopenta-2,4-dien-1-yl-6-(2-methyl-4,4-diphenylbut-3-en-2-yl)-2,7-diphenyl-9H-fluorene
CID 150122519
2,7-ditert-butyl-1-(1-cyclopenta-1,3-dien-1-yl-1-phenylpent-2-enyl)-9H-fluorene;zirconium(2+);dichloride
CID 173043554
CID 23078665
CID 23078665
2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene
CID 150160280
3-cyclopenta-1,3-dien-1-yl-2-(2,7-ditert-butyl-9H-fluoren-1-yl)-4-methyl-1,9-dihydrofluoren-1-ide;zirconium
CID 174349240
9H-fluorene-1-carboxylic acid;9H-fluorene-2,7-dicarboxylic acid
CID 158991215
2,7-ditert-butyl-1-[cyclopenta-1,3-dien-1-yl-bis(4-methylphenyl)methyl]-9H-fluorene
CID 86606714
benzhydrylidenezirconium(2+);2-[[2-(2,7-ditert-butyl-9H-fluoren-1-yl)cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane;dichloride
CID 175715989
[2-(4,7-ditert-butyl-9H-fluoren-1-yl)phenyl]methyl-dimethylphosphane
CID 155666034
cyclopentyl-(2,7-ditert-butyl-9H-fluoren-1-yl)-dimethoxysilane
CID 139803084

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluorene?
The IUPAC name of 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluorene (CID 157239867) is 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluorene.
What is the SMILES notation for 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluorene?
The canonical SMILES for 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluorene is Cc1cccc(C2=CC=CC2c2c(C(C)(C)C)ccc3c2Cc2cc(C(C)(C)C=C(c4ccccc4)c4ccccc4)ccc2-3)c1C.
What is the InChIKey of 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluorene?
The InChIKey is IUJQIHJTPFLDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46/c1-31-16-14-21-37(32(31)2)39-22-15-23-41(39)45-42-29-35-28-36(24-25-38(35)40(42)26-27-44(45)46(3,4)5)47(6,7)30-43(33-17-10-8-11-18-33)34-19-12-9-13-20-34/h8-28,30,41H,29H2,1-7H3.
What are the key properties of 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluorene?
2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluorene has a molecular weight of 610.89 g/mol, XLogP of 12.32, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[2-(2,3-dimethylphenyl)cyclopenta-2,4-dien-1-yl]-7-(2-methyl-4,4-diphenylbut-3-en-2-yl)-9H-fluorene is sourced from PubChem (CID 157239867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).