5-butyl-9-(2-ethylnaphthalen-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene

C31H32 — CID 58673484

IUPAC5-butyl-9-(2-ethylnaphthalen-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
SMILESCCCCc1ccc2c(c1)CC(c1c(CC)ccc3ccccc13)Cc1ccccc1-2
InChIInChI=1S/C31H32/c1-3-5-10-22-15-18-29-26(19-22)21-27(20-25-12-7-8-13-28(25)29)31-23(4-2)16-17-24-11-6-9-14-30(24)31/h6-9,11-19,27H,3-5,10,20-21H2,1-2H3
InChIKeyILDTYVCLFNTSGA-UHFFFAOYSA-N
MW404.60 g/mol
LogP8.29
Rot. Bonds5

About 5-butyl-9-(2-ethylnaphthalen-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene

5-butyl-9-(2-ethylnaphthalen-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene (PubChem CID 58673484) has the molecular formula C31H32 and a molecular weight of 404.60 g/mol. Its IUPAC name is 5-butyl-9-(2-ethylnaphthalen-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene.

Molecular Properties

Compound Name5-butyl-9-(2-ethylnaphthalen-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
PubChem CID58673484
Molecular FormulaC31H32
Molecular Weight404.60 g/mol
Exact Mass404.25
IUPAC Name5-butyl-9-(2-ethylnaphthalen-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
SMILESCCCCc1ccc2c(c1)CC(c1c(CC)ccc3ccccc13)Cc1ccccc1-2
InChIInChI=1S/C31H32/c1-3-5-10-22-15-18-29-26(19-22)21-27(20-25-12-7-8-13-28(25)29)31-23(4-2)16-17-24-11-6-9-14-30(24)31/h6-9,11-19,27H,3-5,10,20-21H2,1-2H3
InChIKeyILDTYVCLFNTSGA-UHFFFAOYSA-N
XLogP8.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

9-(3-ethylphenyl)-5-pentyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
CID 58674129
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
6-butylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 158149604
9-(3,4-dimethylphenyl)-5-propyltricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
CID 58673439
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
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
2-butylpentacene
CID 172754039
2-butyltetracene
CID 177478805
3-tricosyl-9H-fluorene
CID 141426174
3-hexyl-9H-fluorene
CID 141425158

Frequently Asked Questions

What is the IUPAC name of 5-butyl-9-(2-ethylnaphthalen-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-(2-ethylnaphthalen-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene (CID 58673484) is 5-butyl-9-(2-ethylnaphthalen-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-(2-ethylnaphthalen-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-(2-ethylnaphthalen-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene is CCCCc1ccc2c(c1)CC(c1c(CC)ccc3ccccc13)Cc1ccccc1-2.
What is the InChIKey of 5-butyl-9-(2-ethylnaphthalen-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene?
The InChIKey is ILDTYVCLFNTSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32/c1-3-5-10-22-15-18-29-26(19-22)21-27(20-25-12-7-8-13-28(25)29)31-23(4-2)16-17-24-11-6-9-14-30(24)31/h6-9,11-19,27H,3-5,10,20-21H2,1-2H3.
What are the key properties of 5-butyl-9-(2-ethylnaphthalen-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene?
5-butyl-9-(2-ethylnaphthalen-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene has a molecular weight of 404.60 g/mol, XLogP of 8.29, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-9-(2-ethylnaphthalen-1-yl)tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene is sourced from PubChem (CID 58673484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).