(4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene

C21H21P — CID 147827670

IUPAC(4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene
SMILESCC1=C(c2ccccc2)[C@]2(C)CP1C(c1ccccc1)=C2C
InChIInChI=1S/C21H21P/c1-15-20(18-12-8-5-9-13-18)22-14-21(15,3)19(16(22)2)17-10-6-4-7-11-17/h4-13H,14H2,1-3H3/t21-,22?/m1/s1
InChIKeyHQLUODIUAWEQFJ-ZMFCMNQTSA-N
MW304.37 g/mol
LogP6.36
Rot. Bonds2

About (4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene

(4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene (PubChem CID 147827670) has the molecular formula C21H21P and a molecular weight of 304.37 g/mol. Its IUPAC name is (4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name(4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene
PubChem CID147827670
Molecular FormulaC21H21P
Molecular Weight304.37 g/mol
Exact Mass304.14
IUPAC Name(4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene
SMILESCC1=C(c2ccccc2)[C@]2(C)CP1C(c1ccccc1)=C2C
InChIInChI=1S/C21H21P/c1-15-20(18-12-8-5-9-13-18)22-14-21(15,3)19(16(22)2)17-10-6-4-7-11-17/h4-13H,14H2,1-3H3/t21-,22?/m1/s1
InChIKeyHQLUODIUAWEQFJ-ZMFCMNQTSA-N
XLogP6.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.37
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
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
(4,5-dimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl)-phenylmethanol
CID 72812040
4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene
CID 173272223
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
(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 91533932
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
1-(3,3-dimethyl-2-phenylcyclopenten-1-yl)-4-methylbenzene
CID 139043864
(4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene
CID 134946237
(4R)-2,3,4,5-tetramethyl-6-[(4S)-3,5,6-trimethyl-1-phosphabicyclo[2.2.1]hepta-2,5-dien-2-yl]-1-phosphabicyclo[2.2.1]hepta-2,5-diene
CID 59110897
6-bromo-2,6-dimethyl-1-phenylcyclohexa-1,3-diene
CID 175201885

Frequently Asked Questions

What is the IUPAC name of (4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of (4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene (CID 147827670) is (4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for (4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for (4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene is CC1=C(c2ccccc2)[C@]2(C)CP1C(c1ccccc1)=C2C.
What is the InChIKey of (4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is HQLUODIUAWEQFJ-ZMFCMNQTSA-N. The full InChI is InChI=1S/C21H21P/c1-15-20(18-12-8-5-9-13-18)22-14-21(15,3)19(16(22)2)17-10-6-4-7-11-17/h4-13H,14H2,1-3H3/t21-,22?/m1/s1.
What are the key properties of (4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene?
(4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 304.37 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 147827670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).