1,2-dibutyl-3-(5-phenylnonan-5-yl)benzene

C29H44 — CID 57305489

IUPAC1,2-dibutyl-3-(5-phenylnonan-5-yl)benzene
SMILESCCCCc1cccc(C(CCCC)(CCCC)c2ccccc2)c1CCCC
InChIInChI=1S/C29H44/c1-5-9-17-25-18-16-22-28(27(25)21-10-6-2)29(23-11-7-3,24-12-8-4)26-19-14-13-15-20-26/h13-16,18-20,22H,5-12,17,21,23-24H2,1-4H3
InChIKeyPVWCTOLQDYLPKT-UHFFFAOYSA-N
MW392.67 g/mol
LogP9.04
Rot. Bonds14

About 1,2-dibutyl-3-(5-phenylnonan-5-yl)benzene

1,2-dibutyl-3-(5-phenylnonan-5-yl)benzene (PubChem CID 57305489) has the molecular formula C29H44 and a molecular weight of 392.67 g/mol. Its IUPAC name is 1,2-dibutyl-3-(5-phenylnonan-5-yl)benzene.

Molecular Properties

Compound Name1,2-dibutyl-3-(5-phenylnonan-5-yl)benzene
PubChem CID57305489
Molecular FormulaC29H44
Molecular Weight392.67 g/mol
Exact Mass392.34
IUPAC Name1,2-dibutyl-3-(5-phenylnonan-5-yl)benzene
SMILESCCCCc1cccc(C(CCCC)(CCCC)c2ccccc2)c1CCCC
InChIInChI=1S/C29H44/c1-5-9-17-25-18-16-22-28(27(25)21-10-6-2)29(23-11-7-3,24-12-8-4)26-19-14-13-15-20-26/h13-16,18-20,22H,5-12,17,21,23-24H2,1-4H3
InChIKeyPVWCTOLQDYLPKT-UHFFFAOYSA-N
XLogP9.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 18982445
CID 18982445
CID 173038045
CID 173038045
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CID 141310981
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CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
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CID 141248200
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CID 22713046
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Frequently Asked Questions

What is the IUPAC name of 1,2-dibutyl-3-(5-phenylnonan-5-yl)benzene?
The IUPAC name of 1,2-dibutyl-3-(5-phenylnonan-5-yl)benzene (CID 57305489) is 1,2-dibutyl-3-(5-phenylnonan-5-yl)benzene.
What is the SMILES notation for 1,2-dibutyl-3-(5-phenylnonan-5-yl)benzene?
The canonical SMILES for 1,2-dibutyl-3-(5-phenylnonan-5-yl)benzene is CCCCc1cccc(C(CCCC)(CCCC)c2ccccc2)c1CCCC.
What is the InChIKey of 1,2-dibutyl-3-(5-phenylnonan-5-yl)benzene?
The InChIKey is PVWCTOLQDYLPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44/c1-5-9-17-25-18-16-22-28(27(25)21-10-6-2)29(23-11-7-3,24-12-8-4)26-19-14-13-15-20-26/h13-16,18-20,22H,5-12,17,21,23-24H2,1-4H3.
What are the key properties of 1,2-dibutyl-3-(5-phenylnonan-5-yl)benzene?
1,2-dibutyl-3-(5-phenylnonan-5-yl)benzene has a molecular weight of 392.67 g/mol, XLogP of 9.04, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutyl-3-(5-phenylnonan-5-yl)benzene is sourced from PubChem (CID 57305489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).