2-tert-butyl-7-methyl-9-[(4-pentylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene

C41H44 — CID 158591198

IUPAC2-tert-butyl-7-methyl-9-[(4-pentylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene
SMILESCCCCCC1=CC=C(C(c2ccccc2)(c2ccccc2)C2c3cc(C)ccc3-c3ccc(C(C)(C)C)cc32)C1
InChIInChI=1S/C41H44/c1-6-7-10-15-30-21-22-34(27-30)41(31-16-11-8-12-17-31,32-18-13-9-14-19-32)39-37-26-29(2)20-24-35(37)36-25-23-33(28-38(36)39)40(3,4)5/h8-9,11-14,16-26,28,39H,6-7,10,15,27H2,1-5H3
InChIKeyDXUHLJQLPUKRGT-UHFFFAOYSA-N
MW536.80 g/mol
LogP11.23
Rot. Bonds8

About 2-tert-butyl-7-methyl-9-[(4-pentylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene

2-tert-butyl-7-methyl-9-[(4-pentylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene (PubChem CID 158591198) has the molecular formula C41H44 and a molecular weight of 536.80 g/mol. Its IUPAC name is 2-tert-butyl-7-methyl-9-[(4-pentylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene.

Molecular Properties

Compound Name2-tert-butyl-7-methyl-9-[(4-pentylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene
PubChem CID158591198
Molecular FormulaC41H44
Molecular Weight536.80 g/mol
Exact Mass536.34
IUPAC Name2-tert-butyl-7-methyl-9-[(4-pentylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene
SMILESCCCCCC1=CC=C(C(c2ccccc2)(c2ccccc2)C2c3cc(C)ccc3-c3ccc(C(C)(C)C)cc32)C1
InChIInChI=1S/C41H44/c1-6-7-10-15-30-21-22-34(27-30)41(31-16-11-8-12-17-31,32-18-13-9-14-19-32)39-37-26-29(2)20-24-35(37)36-25-23-33(28-38(36)39)40(3,4)5/h8-9,11-14,16-26,28,39H,6-7,10,15,27H2,1-5H3
InChIKeyDXUHLJQLPUKRGT-UHFFFAOYSA-N
XLogP11.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.80
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-tert-butyl-7-methyl-9-[(4-pentylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene with MolForge

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Related Compounds

2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene
CID 170908798
2,7-ditert-butyl-9-[cyclopenta-2,4-dien-1-yl(diphenyl)methyl]-9H-fluorene
CID 101338672
tert-butylbenzene;hexane
CID 175254424
ethane;9-ethyl-2,7-dimethyl-9H-fluorene;methane
CID 145053963
9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-2,7-diphenyl-9H-fluorene;zirconium
CID 173284031
9-[1H-inden-1-yl(diphenyl)methyl]-2,7-dimethyl-9H-fluorene
CID 139937183
2,7-ditert-butyl-9-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene
CID 142375154
2,7-dibenzyl-9-[(6-methyl-1H-inden-1-yl)-diphenylmethyl]-9H-fluorene
CID 139937084
1-(4-heptylphenyl)-1-phenylethanol
CID 59545473
2-methyl-9-[2-(2-methyl-9H-fluoren-9-yl)ethyl]-9H-fluorene
CID 15494405
1-hexyl-4-methylbenzene;toluene
CID 173071388
4-(4-tert-butylphenyl)-7-methyl-2-pentyl-1H-indene
CID 87188884

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-methyl-9-[(4-pentylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene?
The IUPAC name of 2-tert-butyl-7-methyl-9-[(4-pentylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene (CID 158591198) is 2-tert-butyl-7-methyl-9-[(4-pentylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene.
What is the SMILES notation for 2-tert-butyl-7-methyl-9-[(4-pentylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene?
The canonical SMILES for 2-tert-butyl-7-methyl-9-[(4-pentylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene is CCCCCC1=CC=C(C(c2ccccc2)(c2ccccc2)C2c3cc(C)ccc3-c3ccc(C(C)(C)C)cc32)C1.
What is the InChIKey of 2-tert-butyl-7-methyl-9-[(4-pentylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene?
The InChIKey is DXUHLJQLPUKRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44/c1-6-7-10-15-30-21-22-34(27-30)41(31-16-11-8-12-17-31,32-18-13-9-14-19-32)39-37-26-29(2)20-24-35(37)36-25-23-33(28-38(36)39)40(3,4)5/h8-9,11-14,16-26,28,39H,6-7,10,15,27H2,1-5H3.
What are the key properties of 2-tert-butyl-7-methyl-9-[(4-pentylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene?
2-tert-butyl-7-methyl-9-[(4-pentylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene has a molecular weight of 536.80 g/mol, XLogP of 11.23, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-methyl-9-[(4-pentylcyclopenta-1,3-dien-1-yl)-diphenylmethyl]-9H-fluorene is sourced from PubChem (CID 158591198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).