3,7-ditert-butyl-5-(4-methoxyphenyl)benzo[b]phosphindole 5-oxide

C27H31O2P — CID 102047261

IUPAC3,7-ditert-butyl-5-(4-methoxyphenyl)benzo[b]phosphindole 5-oxide
SMILESCOc1ccc(P2(=O)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C27H31O2P/c1-26(2,3)18-8-14-22-23-15-9-19(27(4,5)6)17-25(23)30(28,24(22)16-18)21-12-10-20(29-7)11-13-21/h8-17H,1-7H3
InChIKeyPOMHVHQXSVOSPI-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.91
Rot. Bonds2

About 3,7-ditert-butyl-5-(4-methoxyphenyl)benzo[b]phosphindole 5-oxide

3,7-ditert-butyl-5-(4-methoxyphenyl)benzo[b]phosphindole 5-oxide (PubChem CID 102047261) has the molecular formula C27H31O2P and a molecular weight of 418.52 g/mol. Its IUPAC name is 3,7-ditert-butyl-5-(4-methoxyphenyl)benzo[b]phosphindole 5-oxide.

Molecular Properties

Compound Name3,7-ditert-butyl-5-(4-methoxyphenyl)benzo[b]phosphindole 5-oxide
PubChem CID102047261
Molecular FormulaC27H31O2P
Molecular Weight418.52 g/mol
Exact Mass418.21
IUPAC Name3,7-ditert-butyl-5-(4-methoxyphenyl)benzo[b]phosphindole 5-oxide
SMILESCOc1ccc(P2(=O)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1
InChIInChI=1S/C27H31O2P/c1-26(2,3)18-8-14-22-23-15-9-19(27(4,5)6)17-25(23)30(28,24(22)16-18)21-12-10-20(29-7)11-13-21/h8-17H,1-7H3
InChIKeyPOMHVHQXSVOSPI-UHFFFAOYSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibutyl-6-methoxy-1-(4-methoxyphenyl)phosphindole 1-oxide
CID 134843929
1-methoxy-4-[1-methoxy-1-(4-methoxyphenyl)ethyl]benzene
CID 100982680
CID 102373172
CID 102373172
1,4-bis[dimethoxy-(4-methoxyphenyl)methyl]benzene
CID 86224004
2-tert-butyl-6-methoxynaphthalene;6-tert-butylnaphthalen-2-ol
CID 159191921
bis[2-(4-methoxyphenyl)propan-2-yl]diazene
CID 101224810
3-(4-methoxyphenyl)-3-methylbutanamide
CID 50995659
(1S)-1-(4-methoxyphenyl)-1-phenylethanamine
CID 93047943
2-chloro-2-(4-methoxyphenyl)propanal
CID 174937779
4-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1H-pyrrole
CID 67534335
(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)propanoic acid
CID 93297247
1-(3-methoxyphenyl)-1-(4-methoxyphenyl)ethanamine
CID 54946064

Frequently Asked Questions

What is the IUPAC name of 3,7-ditert-butyl-5-(4-methoxyphenyl)benzo[b]phosphindole 5-oxide?
The IUPAC name of 3,7-ditert-butyl-5-(4-methoxyphenyl)benzo[b]phosphindole 5-oxide (CID 102047261) is 3,7-ditert-butyl-5-(4-methoxyphenyl)benzo[b]phosphindole 5-oxide.
What is the SMILES notation for 3,7-ditert-butyl-5-(4-methoxyphenyl)benzo[b]phosphindole 5-oxide?
The canonical SMILES for 3,7-ditert-butyl-5-(4-methoxyphenyl)benzo[b]phosphindole 5-oxide is COc1ccc(P2(=O)c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)cc1.
What is the InChIKey of 3,7-ditert-butyl-5-(4-methoxyphenyl)benzo[b]phosphindole 5-oxide?
The InChIKey is POMHVHQXSVOSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31O2P/c1-26(2,3)18-8-14-22-23-15-9-19(27(4,5)6)17-25(23)30(28,24(22)16-18)21-12-10-20(29-7)11-13-21/h8-17H,1-7H3.
What are the key properties of 3,7-ditert-butyl-5-(4-methoxyphenyl)benzo[b]phosphindole 5-oxide?
3,7-ditert-butyl-5-(4-methoxyphenyl)benzo[b]phosphindole 5-oxide has a molecular weight of 418.52 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-ditert-butyl-5-(4-methoxyphenyl)benzo[b]phosphindole 5-oxide is sourced from PubChem (CID 102047261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).