(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)-phenylmethanol

C27H25OP — CID 72812040

IUPAC(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)-phenylmethanol
SMILESCC1=C(c2ccccc2)P2CC1(C)C(c1ccccc1)=C2C(O)c1ccccc1
InChIInChI=1S/C27H25OP/c1-19-25(22-16-10-5-11-17-22)29-18-27(19,2)23(20-12-6-3-7-13-20)26(29)24(28)21-14-8-4-9-15-21/h3-17,24,28H,18H2,1-2H3
InChIKeyOYJMNLGTTWSDOF-UHFFFAOYSA-N
MW396.47 g/mol
LogP7.08
Rot. Bonds4

About (4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)-phenylmethanol

(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)-phenylmethanol (PubChem CID 72812040) has the molecular formula C27H25OP and a molecular weight of 396.47 g/mol. Its IUPAC name is (4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)-phenylmethanol.

Molecular Properties

Compound Name(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)-phenylmethanol
PubChem CID72812040
Molecular FormulaC27H25OP
Molecular Weight396.47 g/mol
Exact Mass396.16
IUPAC Name(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)-phenylmethanol
SMILESCC1=C(c2ccccc2)P2CC1(C)C(c1ccccc1)=C2C(O)c1ccccc1
InChIInChI=1S/C27H25OP/c1-19-25(22-16-10-5-11-17-22)29-18-27(19,2)23(20-12-6-3-7-13-20)26(29)24(28)21-14-8-4-9-15-21/h3-17,24,28H,18H2,1-2H3
InChIKeyOYJMNLGTTWSDOF-UHFFFAOYSA-N
XLogP7.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene
CID 147827670
(4R)-2-[(4R)-3,4-dimethyl-5,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]-3,4-dimethyl-5,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene;methane
CID 157154593
(4S)-4,5-dimethyl-2,3-diphenyl-6-[(4R)-3,4,5,6-tetramethyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-phosphabicyclo[2.2.1]hepta-2,5-diene
CID 59886641
2-[(E)-2-(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)ethenyl]-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene
CID 102185960
tert-butyl-[[(S)-(4-tert-butylphenyl)-[(4S)-4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl]amino]-oxidosulfanium
CID 175057623
4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene
CID 173272223
(R)-[2-[(S)-hydroxy(phenyl)methyl]phenyl]-phenylmethanol
CID 92542463
[4-[hydroxy(phenyl)methyl]-2,5-diphenylphenyl]-phenylmethanol
CID 101169550
ethane;(4S)-2,3,4,5-tetramethyl-6-[(4S)-3,4,5,6-tetramethyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-phosphabicyclo[2.2.1]hepta-2,5-diene
CID 91547889
(2,3,4,5,6-pentamethylphenyl)-phenylmethanol
CID 2803280
(R)-(3,4-dimethylphenyl)-(4-phenylphenyl)methanol
CID 100803935
(2,6-dimethyl-3-pyridinyl)-phenylmethanol
CID 115604798

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)-phenylmethanol?
The IUPAC name of (4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)-phenylmethanol (CID 72812040) is (4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)-phenylmethanol.
What is the SMILES notation for (4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)-phenylmethanol?
The canonical SMILES for (4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)-phenylmethanol is CC1=C(c2ccccc2)P2CC1(C)C(c1ccccc1)=C2C(O)c1ccccc1.
What is the InChIKey of (4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)-phenylmethanol?
The InChIKey is OYJMNLGTTWSDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25OP/c1-19-25(22-16-10-5-11-17-22)29-18-27(19,2)23(20-12-6-3-7-13-20)26(29)24(28)21-14-8-4-9-15-21/h3-17,24,28H,18H2,1-2H3.
What are the key properties of (4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)-phenylmethanol?
(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)-phenylmethanol has a molecular weight of 396.47 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)-phenylmethanol is sourced from PubChem (CID 72812040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).