5-butyl-9-[4-(4-prop-1-en-2-ylphenyl)cyclopenta-1,3-dien-1-yl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene

C33H34 — CID 58674062

IUPAC5-butyl-9-[4-(4-prop-1-en-2-ylphenyl)cyclopenta-1,3-dien-1-yl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
SMILESC=C(C)c1ccc(C2=CC=C(C3Cc4ccccc4-c4ccc(CCCC)cc4C3)C2)cc1
InChIInChI=1S/C33H34/c1-4-5-8-24-11-18-33-31(19-24)22-30(21-29-9-6-7-10-32(29)33)28-17-16-27(20-28)26-14-12-25(13-15-26)23(2)3/h6-7,9-19,30H,2,4-5,8,20-22H2,1,3H3
InChIKeyCOTDQEAPGYEQEG-UHFFFAOYSA-N
MW430.64 g/mol
LogP8.86
Rot. Bonds6

About 5-butyl-9-[4-(4-prop-1-en-2-ylphenyl)cyclopenta-1,3-dien-1-yl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene

5-butyl-9-[4-(4-prop-1-en-2-ylphenyl)cyclopenta-1,3-dien-1-yl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene (PubChem CID 58674062) has the molecular formula C33H34 and a molecular weight of 430.64 g/mol. Its IUPAC name is 5-butyl-9-[4-(4-prop-1-en-2-ylphenyl)cyclopenta-1,3-dien-1-yl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene.

Molecular Properties

Compound Name5-butyl-9-[4-(4-prop-1-en-2-ylphenyl)cyclopenta-1,3-dien-1-yl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
PubChem CID58674062
Molecular FormulaC33H34
Molecular Weight430.64 g/mol
Exact Mass430.27
IUPAC Name5-butyl-9-[4-(4-prop-1-en-2-ylphenyl)cyclopenta-1,3-dien-1-yl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
SMILESC=C(C)c1ccc(C2=CC=C(C3Cc4ccccc4-c4ccc(CCCC)cc4C3)C2)cc1
InChIInChI=1S/C33H34/c1-4-5-8-24-11-18-33-31(19-24)22-30(21-29-9-6-7-10-32(29)33)28-17-16-27(20-28)26-14-12-25(13-15-26)23(2)3/h6-7,9-19,30H,2,4-5,8,20-22H2,1,3H3
InChIKeyCOTDQEAPGYEQEG-UHFFFAOYSA-N
XLogP8.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5-butyl-9-[4-(4-prop-1-en-2-ylphenyl)cyclopenta-1,3-dien-1-yl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene with MolForge

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Related Compounds

9-cyclopenta-1,3-dien-1-yl-5-pentyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
CID 58673307
9-(3-ethylphenyl)-5-pentyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
CID 58674129
1-butyl-4-[4-[2-(4-prop-1-en-2-ylphenyl)ethyl]phenyl]benzene
CID 58428364
5-butyl-9-(2-ethylnaphthalen-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
CID 58673484
5-butyl-9-(4,6-dimethylcyclohex-3-en-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
CID 58674185
2-hexyl-9H-fluorene
CID 2801684
2-decyl-9H-fluorene
CID 21095311
1-(7-nonyl-9H-fluoren-2-yl)ethanone
CID 12721144
9-(3,4-dimethylphenyl)-5-propyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
CID 58673439
2-(9H-fluoren-2-yl)-5-[5-(7-hexyl-9H-fluoren-2-yl)thiophen-2-yl]thiophene
CID 71446326
3-tricosyl-9H-fluorene
CID 141426174
3-hexyl-9H-fluorene
CID 141425158

Frequently Asked Questions

What is the IUPAC name of 5-butyl-9-[4-(4-prop-1-en-2-ylphenyl)cyclopenta-1,3-dien-1-yl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene?
The IUPAC name of 5-butyl-9-[4-(4-prop-1-en-2-ylphenyl)cyclopenta-1,3-dien-1-yl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene (CID 58674062) is 5-butyl-9-[4-(4-prop-1-en-2-ylphenyl)cyclopenta-1,3-dien-1-yl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene.
What is the SMILES notation for 5-butyl-9-[4-(4-prop-1-en-2-ylphenyl)cyclopenta-1,3-dien-1-yl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene?
The canonical SMILES for 5-butyl-9-[4-(4-prop-1-en-2-ylphenyl)cyclopenta-1,3-dien-1-yl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene is C=C(C)c1ccc(C2=CC=C(C3Cc4ccccc4-c4ccc(CCCC)cc4C3)C2)cc1.
What is the InChIKey of 5-butyl-9-[4-(4-prop-1-en-2-ylphenyl)cyclopenta-1,3-dien-1-yl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene?
The InChIKey is COTDQEAPGYEQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34/c1-4-5-8-24-11-18-33-31(19-24)22-30(21-29-9-6-7-10-32(29)33)28-17-16-27(20-28)26-14-12-25(13-15-26)23(2)3/h6-7,9-19,30H,2,4-5,8,20-22H2,1,3H3.
What are the key properties of 5-butyl-9-[4-(4-prop-1-en-2-ylphenyl)cyclopenta-1,3-dien-1-yl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene?
5-butyl-9-[4-(4-prop-1-en-2-ylphenyl)cyclopenta-1,3-dien-1-yl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene has a molecular weight of 430.64 g/mol, XLogP of 8.86, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-9-[4-(4-prop-1-en-2-ylphenyl)cyclopenta-1,3-dien-1-yl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene is sourced from PubChem (CID 58674062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).