2-[5-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)prop-2-enyl]cyclopenta-1,4-dien-1-yl]-5-(cyclohexylmethyl)-1H-indene

C34H42 — CID 58245998

IUPAC2-[5-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)prop-2-enyl]cyclopenta-1,4-dien-1-yl]-5-(cyclohexylmethyl)-1H-indene
SMILESC=C(CC1=CCC=C1C1=Cc2cc(CC3CCCCC3)ccc2C1)C1=CC(C(C)(C)C)=CC1C
InChIInChI=1S/C34H42/c1-23(33-22-31(17-24(33)2)34(3,4)5)16-28-12-9-13-32(28)30-20-27-15-14-26(19-29(27)21-30)18-25-10-7-6-8-11-25/h12-15,17,19,21-22,24-25H,1,6-11,16,18,20H2,2-5H3
InChIKeyDNCTUKROWSPHQO-UHFFFAOYSA-N
MW450.71 g/mol
LogP9.50
Rot. Bonds6

About 2-[5-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)prop-2-enyl]cyclopenta-1,4-dien-1-yl]-5-(cyclohexylmethyl)-1H-indene

2-[5-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)prop-2-enyl]cyclopenta-1,4-dien-1-yl]-5-(cyclohexylmethyl)-1H-indene (PubChem CID 58245998) has the molecular formula C34H42 and a molecular weight of 450.71 g/mol. Its IUPAC name is 2-[5-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)prop-2-enyl]cyclopenta-1,4-dien-1-yl]-5-(cyclohexylmethyl)-1H-indene.

Molecular Properties

Compound Name2-[5-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)prop-2-enyl]cyclopenta-1,4-dien-1-yl]-5-(cyclohexylmethyl)-1H-indene
PubChem CID58245998
Molecular FormulaC34H42
Molecular Weight450.71 g/mol
Exact Mass450.33
IUPAC Name2-[5-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)prop-2-enyl]cyclopenta-1,4-dien-1-yl]-5-(cyclohexylmethyl)-1H-indene
SMILESC=C(CC1=CCC=C1C1=Cc2cc(CC3CCCCC3)ccc2C1)C1=CC(C(C)(C)C)=CC1C
InChIInChI=1S/C34H42/c1-23(33-22-31(17-24(33)2)34(3,4)5)16-28-12-9-13-32(28)30-20-27-15-14-26(19-29(27)21-30)18-25-10-7-6-8-11-25/h12-15,17,19,21-22,24-25H,1,6-11,16,18,20H2,2-5H3
InChIKeyDNCTUKROWSPHQO-UHFFFAOYSA-N
XLogP9.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.71
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-[5-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)prop-2-enyl]cyclopenta-1,4-dien-1-yl]-5-(cyclohexylmethyl)-1H-indene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)prop-2-enyl]cyclopenta-1,4-dien-1-yl]-5-(cyclohexylmethyl)-1H-indene?
The IUPAC name of 2-[5-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)prop-2-enyl]cyclopenta-1,4-dien-1-yl]-5-(cyclohexylmethyl)-1H-indene (CID 58245998) is 2-[5-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)prop-2-enyl]cyclopenta-1,4-dien-1-yl]-5-(cyclohexylmethyl)-1H-indene.
What is the SMILES notation for 2-[5-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)prop-2-enyl]cyclopenta-1,4-dien-1-yl]-5-(cyclohexylmethyl)-1H-indene?
The canonical SMILES for 2-[5-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)prop-2-enyl]cyclopenta-1,4-dien-1-yl]-5-(cyclohexylmethyl)-1H-indene is C=C(CC1=CCC=C1C1=Cc2cc(CC3CCCCC3)ccc2C1)C1=CC(C(C)(C)C)=CC1C.
What is the InChIKey of 2-[5-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)prop-2-enyl]cyclopenta-1,4-dien-1-yl]-5-(cyclohexylmethyl)-1H-indene?
The InChIKey is DNCTUKROWSPHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42/c1-23(33-22-31(17-24(33)2)34(3,4)5)16-28-12-9-13-32(28)30-20-27-15-14-26(19-29(27)21-30)18-25-10-7-6-8-11-25/h12-15,17,19,21-22,24-25H,1,6-11,16,18,20H2,2-5H3.
What are the key properties of 2-[5-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)prop-2-enyl]cyclopenta-1,4-dien-1-yl]-5-(cyclohexylmethyl)-1H-indene?
2-[5-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)prop-2-enyl]cyclopenta-1,4-dien-1-yl]-5-(cyclohexylmethyl)-1H-indene has a molecular weight of 450.71 g/mol, XLogP of 9.50, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-tert-butyl-5-methylcyclopenta-1,3-dien-1-yl)prop-2-enyl]cyclopenta-1,4-dien-1-yl]-5-(cyclohexylmethyl)-1H-indene is sourced from PubChem (CID 58245998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).