[2-(3,6-ditert-butylnaphthalen-2-yl)-3-naphthalen-2-yl-4-phenylphenyl] dihydrogen phosphite

C40H39O3P — CID 19087261

IUPAC[2-(3,6-ditert-butylnaphthalen-2-yl)-3-naphthalen-2-yl-4-phenylphenyl] dihydrogen phosphite
SMILESCC(C)(C)c1ccc2cc(-c3c(OP(O)O)ccc(-c4ccccc4)c3-c3ccc4ccccc4c3)c(C(C)(C)C)cc2c1
InChIInChI=1S/C40H39O3P/c1-39(2,3)32-19-18-29-24-34(35(40(4,5)6)25-31(29)23-32)38-36(43-44(41)42)21-20-33(27-13-8-7-9-14-27)37(38)30-17-16-26-12-10-11-15-28(26)22-30/h7-25,41-42H,1-6H3
InChIKeyXGOQIXIBYGFHEF-UHFFFAOYSA-N
MW598.72 g/mol
LogP11.18
Rot. Bonds5

About [2-(3,6-ditert-butylnaphthalen-2-yl)-3-naphthalen-2-yl-4-phenylphenyl] dihydrogen phosphite

[2-(3,6-ditert-butylnaphthalen-2-yl)-3-naphthalen-2-yl-4-phenylphenyl] dihydrogen phosphite (PubChem CID 19087261) has the molecular formula C40H39O3P and a molecular weight of 598.72 g/mol. Its IUPAC name is [2-(3,6-ditert-butylnaphthalen-2-yl)-3-naphthalen-2-yl-4-phenylphenyl] dihydrogen phosphite.

Molecular Properties

Compound Name[2-(3,6-ditert-butylnaphthalen-2-yl)-3-naphthalen-2-yl-4-phenylphenyl] dihydrogen phosphite
PubChem CID19087261
Molecular FormulaC40H39O3P
Molecular Weight598.72 g/mol
Exact Mass598.26
IUPAC Name[2-(3,6-ditert-butylnaphthalen-2-yl)-3-naphthalen-2-yl-4-phenylphenyl] dihydrogen phosphite
SMILESCC(C)(C)c1ccc2cc(-c3c(OP(O)O)ccc(-c4ccccc4)c3-c3ccc4ccccc4c3)c(C(C)(C)C)cc2c1
InChIInChI=1S/C40H39O3P/c1-39(2,3)32-19-18-29-24-34(35(40(4,5)6)25-31(29)23-32)38-36(43-44(41)42)21-20-33(27-13-8-7-9-14-27)37(38)30-17-16-26-12-10-11-15-28(26)22-30/h7-25,41-42H,1-6H3
InChIKeyXGOQIXIBYGFHEF-UHFFFAOYSA-N
XLogP11.18
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.72
LogP ≤ 511.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Hydroxypyrene
CID 21387
9-Hydroxybenzo(a)pyrene
CID 28598
1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene
CID 74370
Tris(2,4-di-tert-butylphenyl) phosphite
CID 91601
4,4',4''-(1-Methylpropanyl-3-ylidene)tris(6-tert-butyl-m-cresol)
CID 92905
Tetrakis(2,4-di-tert-butylphenyl) (1,1-biphenyl)-4,4'-diylbisphosphonite
CID 93207
2,4,8,10-Tetraoxa-3,9-diphosphaspiro(5.5)undecane, 3,9-bis(2,4-bis(1-methyl-1-phenylethyl)phenoxy)-
CID 164499
P,P'-(Butylidenebis(2-(1,1-dimethylethyl)-5-methyl-4,1-phenylene)) bis(P,P-ditridecyl phosphite)
CID 14440926
3-Hydroxybenzo(a)pyrene
CID 25890
6-Hydroxychrysene
CID 37766
5-Ethenyl-1-methyl-2,7-phenanthrenediol
CID 5316810
Phenol, 4,4',4''-(1-methyl-1-propanyl-3-ylidene)tris[2-cyclohexyl-5-methyl-
CID 14228559

Frequently Asked Questions

What is the IUPAC name of [2-(3,6-ditert-butylnaphthalen-2-yl)-3-naphthalen-2-yl-4-phenylphenyl] dihydrogen phosphite?
The IUPAC name of [2-(3,6-ditert-butylnaphthalen-2-yl)-3-naphthalen-2-yl-4-phenylphenyl] dihydrogen phosphite (CID 19087261) is [2-(3,6-ditert-butylnaphthalen-2-yl)-3-naphthalen-2-yl-4-phenylphenyl] dihydrogen phosphite.
What is the SMILES notation for [2-(3,6-ditert-butylnaphthalen-2-yl)-3-naphthalen-2-yl-4-phenylphenyl] dihydrogen phosphite?
The canonical SMILES for [2-(3,6-ditert-butylnaphthalen-2-yl)-3-naphthalen-2-yl-4-phenylphenyl] dihydrogen phosphite is CC(C)(C)c1ccc2cc(-c3c(OP(O)O)ccc(-c4ccccc4)c3-c3ccc4ccccc4c3)c(C(C)(C)C)cc2c1.
What is the InChIKey of [2-(3,6-ditert-butylnaphthalen-2-yl)-3-naphthalen-2-yl-4-phenylphenyl] dihydrogen phosphite?
The InChIKey is XGOQIXIBYGFHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39O3P/c1-39(2,3)32-19-18-29-24-34(35(40(4,5)6)25-31(29)23-32)38-36(43-44(41)42)21-20-33(27-13-8-7-9-14-27)37(38)30-17-16-26-12-10-11-15-28(26)22-30/h7-25,41-42H,1-6H3.
What are the key properties of [2-(3,6-ditert-butylnaphthalen-2-yl)-3-naphthalen-2-yl-4-phenylphenyl] dihydrogen phosphite?
[2-(3,6-ditert-butylnaphthalen-2-yl)-3-naphthalen-2-yl-4-phenylphenyl] dihydrogen phosphite has a molecular weight of 598.72 g/mol, XLogP of 11.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,6-ditert-butylnaphthalen-2-yl)-3-naphthalen-2-yl-4-phenylphenyl] dihydrogen phosphite is sourced from PubChem (CID 19087261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).