4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene

C20H19P — CID 173272223

IUPAC4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene
SMILESCC1=C[P@]2CC1(C)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C20H19P/c1-15-13-21-14-20(15,2)18(16-9-5-3-6-10-16)19(21)17-11-7-4-8-12-17/h3-13H,14H2,1-2H3/t20?,21-/m1/s1
InChIKeyLGXFWGHXYDQFLO-BPGUCPLFSA-N
MW290.35 g/mol
LogP5.97
Rot. Bonds2

About 4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene

4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene (PubChem CID 173272223) has the molecular formula C20H19P and a molecular weight of 290.35 g/mol. Its IUPAC name is 4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene
PubChem CID173272223
Molecular FormulaC20H19P
Molecular Weight290.35 g/mol
Exact Mass290.12
IUPAC Name4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene
SMILESCC1=C[P@]2CC1(C)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C20H19P/c1-15-13-21-14-20(15,2)18(16-9-5-3-6-10-16)19(21)17-11-7-4-8-12-17/h3-13H,14H2,1-2H3/t20?,21-/m1/s1
InChIKeyLGXFWGHXYDQFLO-BPGUCPLFSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.35
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(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
(4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene
CID 147827670
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
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
1-(1-methylcyclopropyl)-2,4,6-triphenylpyridin-1-ium
CID 154719600
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
(1,2-dimethylcyclopent-2-en-1-yl)benzene
CID 18943784
CID 53446764
CID 53446764
6-bromo-2,6-dimethyl-1-phenylcyclohexa-1,3-diene
CID 175201885

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene (CID 173272223) is 4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene is CC1=C[P@]2CC1(C)C(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of 4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is LGXFWGHXYDQFLO-BPGUCPLFSA-N. The full InChI is InChI=1S/C20H19P/c1-15-13-21-14-20(15,2)18(16-9-5-3-6-10-16)19(21)17-11-7-4-8-12-17/h3-13H,14H2,1-2H3/t20?,21-/m1/s1.
What are the key properties of 4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene?
4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 290.35 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 173272223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).