1,3-dimethyl-5-(4-phenylpentyl)-2-[3-(3,4,5-trimethylphenyl)propyl]benzene

C31H40 — CID 21053128

IUPAC1,3-dimethyl-5-(4-phenylpentyl)-2-[3-(3,4,5-trimethylphenyl)propyl]benzene
SMILESCc1cc(CCCc2c(C)cc(CCCC(C)c3ccccc3)cc2C)cc(C)c1C
InChIInChI=1S/C31H40/c1-22(30-15-8-7-9-16-30)12-10-13-29-20-25(4)31(26(5)21-29)17-11-14-28-18-23(2)27(6)24(3)19-28/h7-9,15-16,18-22H,10-14,17H2,1-6H3
InChIKeyBFYJOKMXYCIPKV-UHFFFAOYSA-N
MW412.66 g/mol
LogP8.53
Rot. Bonds9

About 1,3-dimethyl-5-(4-phenylpentyl)-2-[3-(3,4,5-trimethylphenyl)propyl]benzene

1,3-dimethyl-5-(4-phenylpentyl)-2-[3-(3,4,5-trimethylphenyl)propyl]benzene (PubChem CID 21053128) has the molecular formula C31H40 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4-phenylpentyl)-2-[3-(3,4,5-trimethylphenyl)propyl]benzene.

Molecular Properties

Compound Name1,3-dimethyl-5-(4-phenylpentyl)-2-[3-(3,4,5-trimethylphenyl)propyl]benzene
PubChem CID21053128
Molecular FormulaC31H40
Molecular Weight412.66 g/mol
Exact Mass412.31
IUPAC Name1,3-dimethyl-5-(4-phenylpentyl)-2-[3-(3,4,5-trimethylphenyl)propyl]benzene
SMILESCc1cc(CCCc2c(C)cc(CCCC(C)c3ccccc3)cc2C)cc(C)c1C
InChIInChI=1S/C31H40/c1-22(30-15-8-7-9-16-30)12-10-13-29-20-25(4)31(26(5)21-29)17-11-14-28-18-23(2)27(6)24(3)19-28/h7-9,15-16,18-22H,10-14,17H2,1-6H3
InChIKeyBFYJOKMXYCIPKV-UHFFFAOYSA-N
XLogP8.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

[(2R)-5-phenylpentan-2-yl]benzene
CID 143889057
6-phenylhexan-2-ylbenzene
CID 19704587
4-phenyl-N-(2-phenylethyl)pentan-1-amine
CID 57323485
3-(4-phenylpentyl)quinoline
CID 158257527
3-methyl-2-[2-methyl-4-(5-phenylhexyl)phenyl]pyridine
CID 143032400
5-[6,6-bis(3,4,5-trimethylphenyl)hexan-2-yl]-1,2,3-trimethylbenzene
CID 59524659
5-chloropentan-2-ylbenzene
CID 524354
2,4,6-trimethyl-N-(2-phenylpropyl)aniline
CID 55192336
1-methyl-3-(3-phenylbutyl)benzene
CID 173297999
oct-6-yn-2-ylbenzene
CID 101063649
2,14-diphenylpentadecan-8-ol
CID 71175182
4-(7-phenylheptan-2-yl)pyridine
CID 14883828

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4-phenylpentyl)-2-[3-(3,4,5-trimethylphenyl)propyl]benzene?
The IUPAC name of 1,3-dimethyl-5-(4-phenylpentyl)-2-[3-(3,4,5-trimethylphenyl)propyl]benzene (CID 21053128) is 1,3-dimethyl-5-(4-phenylpentyl)-2-[3-(3,4,5-trimethylphenyl)propyl]benzene.
What is the SMILES notation for 1,3-dimethyl-5-(4-phenylpentyl)-2-[3-(3,4,5-trimethylphenyl)propyl]benzene?
The canonical SMILES for 1,3-dimethyl-5-(4-phenylpentyl)-2-[3-(3,4,5-trimethylphenyl)propyl]benzene is Cc1cc(CCCc2c(C)cc(CCCC(C)c3ccccc3)cc2C)cc(C)c1C.
What is the InChIKey of 1,3-dimethyl-5-(4-phenylpentyl)-2-[3-(3,4,5-trimethylphenyl)propyl]benzene?
The InChIKey is BFYJOKMXYCIPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40/c1-22(30-15-8-7-9-16-30)12-10-13-29-20-25(4)31(26(5)21-29)17-11-14-28-18-23(2)27(6)24(3)19-28/h7-9,15-16,18-22H,10-14,17H2,1-6H3.
What are the key properties of 1,3-dimethyl-5-(4-phenylpentyl)-2-[3-(3,4,5-trimethylphenyl)propyl]benzene?
1,3-dimethyl-5-(4-phenylpentyl)-2-[3-(3,4,5-trimethylphenyl)propyl]benzene has a molecular weight of 412.66 g/mol, XLogP of 8.53, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4-phenylpentyl)-2-[3-(3,4,5-trimethylphenyl)propyl]benzene is sourced from PubChem (CID 21053128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).