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

C42H38P2 — CID 102185960

IUPAC2-[(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
SMILESCC1=C(c2ccccc2)P2CC1(C)C(c1ccccc1)=C2/C=C/C1=C(c2ccccc2)C2(C)CP1C(c1ccccc1)=C2C
InChIInChI=1S/C42H38P2/c1-29-39(33-21-13-7-14-22-33)43-27-41(29,3)37(31-17-9-5-10-18-31)35(43)25-26-36-38(32-19-11-6-12-20-32)42(4)28-44(36)40(30(42)2)34-23-15-8-16-24-34/h5-26H,27-28H2,1-4H3/b26-25+
InChIKeyCUWPIVKHBKMSGT-OCEACIFDSA-N
MW604.71 g/mol
LogP12.26
Rot. Bonds6

About 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

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 (PubChem CID 102185960) has the molecular formula C42H38P2 and a molecular weight of 604.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID102185960
Molecular FormulaC42H38P2
Molecular Weight604.71 g/mol
Exact Mass604.24
IUPAC Name2-[(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
SMILESCC1=C(c2ccccc2)P2CC1(C)C(c1ccccc1)=C2/C=C/C1=C(c2ccccc2)C2(C)CP1C(c1ccccc1)=C2C
InChIInChI=1S/C42H38P2/c1-29-39(33-21-13-7-14-22-33)43-27-41(29,3)37(31-17-9-5-10-18-31)35(43)25-26-36-38(32-19-11-6-12-20-32)42(4)28-44(36)40(30(42)2)34-23-15-8-16-24-34/h5-26H,27-28H2,1-4H3/b26-25+
InChIKeyCUWPIVKHBKMSGT-OCEACIFDSA-N
XLogP12.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
(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
1-(3,3-dimethyl-2-phenylcyclopenten-1-yl)-4-methylbenzene
CID 139043864
(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
(4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene
CID 134946237
3,6,9,9-tetramethyl-2-phenyl-7-(3,6,9,9-tetramethyl-7-phenylfluoren-2-yl)fluorene
CID 59782340
[(Z)-2-[5-[5,6-dimethyl-3-phenyl-4-(2,4,6-trimethylphenyl)-2-oxa-1-phosphabicyclo[3.2.1]octa-3,6-dien-7-yl]-3,4-dimethyl-2H-furan-3-yl]-1-phenyl-2-(2,4,6-trimethylphenyl)ethenyl]phosphane
CID 59800268

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C(c2ccccc2)P2CC1(C)C(c1ccccc1)=C2/C=C/C1=C(c2ccccc2)C2(C)CP1C(c1ccccc1)=C2C.
What is the InChIKey of 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?
The InChIKey is CUWPIVKHBKMSGT-OCEACIFDSA-N. The full InChI is InChI=1S/C42H38P2/c1-29-39(33-21-13-7-14-22-33)43-27-41(29,3)37(31-17-9-5-10-18-31)35(43)25-26-36-38(32-19-11-6-12-20-32)42(4)28-44(36)40(30(42)2)34-23-15-8-16-24-34/h5-26H,27-28H2,1-4H3/b26-25+.
What are the key properties of 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?
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 has a molecular weight of 604.71 g/mol, XLogP of 12.26, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102185960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).