1,2-di(nonyl)-3-phenylbenzene;phosphonous acid

C30H49O2P — CID 70527839

IUPAC1,2-di(nonyl)-3-phenylbenzene;phosphonous acid
SMILESCCCCCCCCCc1cccc(-c2ccccc2)c1CCCCCCCCC.OPO
InChIInChI=1S/C30H46.H3O2P/c1-3-5-7-9-11-13-16-21-28-24-20-26-30(27-22-17-15-18-23-27)29(28)25-19-14-12-10-8-6-4-2;1-3-2/h15,17-18,20,22-24,26H,3-14,16,19,21,25H2,1-2H3;1-3H
InChIKeyVQQQLBSPOFJPCN-UHFFFAOYSA-N
MW472.69 g/mol
LogP9.42
Rot. Bonds17

About 1,2-di(nonyl)-3-phenylbenzene;phosphonous acid

1,2-di(nonyl)-3-phenylbenzene;phosphonous acid (PubChem CID 70527839) has the molecular formula C30H49O2P and a molecular weight of 472.69 g/mol. Its IUPAC name is 1,2-di(nonyl)-3-phenylbenzene;phosphonous acid.

Molecular Properties

Compound Name1,2-di(nonyl)-3-phenylbenzene;phosphonous acid
PubChem CID70527839
Molecular FormulaC30H49O2P
Molecular Weight472.69 g/mol
Exact Mass472.35
IUPAC Name1,2-di(nonyl)-3-phenylbenzene;phosphonous acid
SMILESCCCCCCCCCc1cccc(-c2ccccc2)c1CCCCCCCCC.OPO
InChIInChI=1S/C30H46.H3O2P/c1-3-5-7-9-11-13-16-21-28-24-20-26-30(27-22-17-15-18-23-27)29(28)25-19-14-12-10-8-6-4-2;1-3-2/h15,17-18,20,22-24,26H,3-14,16,19,21,25H2,1-2H3;1-3H
InChIKeyVQQQLBSPOFJPCN-UHFFFAOYSA-N
XLogP9.42
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.69
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-octyl-6-phenylphenyl)methanamine;hydrochloride
CID 118513340
1,2-didecylbenzene;phosphonous acid
CID 70526437
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CID 67180533
1-hexyl-2,3-diphenylbenzene
CID 54065322
gold;1-pentyl-2-phenylbenzene
CID 174945702
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2-dibutyl-3-dodecylbenzene
CID 91050964
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
formonitrile;1-pentyl-2-phenylbenzene
CID 67877805

Frequently Asked Questions

What is the IUPAC name of 1,2-di(nonyl)-3-phenylbenzene;phosphonous acid?
The IUPAC name of 1,2-di(nonyl)-3-phenylbenzene;phosphonous acid (CID 70527839) is 1,2-di(nonyl)-3-phenylbenzene;phosphonous acid.
What is the SMILES notation for 1,2-di(nonyl)-3-phenylbenzene;phosphonous acid?
The canonical SMILES for 1,2-di(nonyl)-3-phenylbenzene;phosphonous acid is CCCCCCCCCc1cccc(-c2ccccc2)c1CCCCCCCCC.OPO.
What is the InChIKey of 1,2-di(nonyl)-3-phenylbenzene;phosphonous acid?
The InChIKey is VQQQLBSPOFJPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46.H3O2P/c1-3-5-7-9-11-13-16-21-28-24-20-26-30(27-22-17-15-18-23-27)29(28)25-19-14-12-10-8-6-4-2;1-3-2/h15,17-18,20,22-24,26H,3-14,16,19,21,25H2,1-2H3;1-3H.
What are the key properties of 1,2-di(nonyl)-3-phenylbenzene;phosphonous acid?
1,2-di(nonyl)-3-phenylbenzene;phosphonous acid has a molecular weight of 472.69 g/mol, XLogP of 9.42, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-di(nonyl)-3-phenylbenzene;phosphonous acid is sourced from PubChem (CID 70527839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).