(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

C41H40P2 — CID 157154593

IUPAC(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
SMILESC.CC1=C(C2=C(C)[C@@]3(C)C[P@@]2C(c2ccccc2)=C3c2ccccc2)[P@@]2C[C@@]1(C)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C40H36P2.CH4/c1-27-35(41-25-39(27,3)33(29-17-9-5-10-18-29)37(41)31-21-13-7-14-22-31)36-28(2)40(4)26-42(36)38(32-23-15-8-16-24-32)34(40)30-19-11-6-12-20-30;/h5-24H,25-26H2,1-4H3;1H4/t39-,40-,41-,42-;/m1./s1
InChIKeyALQUVDRXYWJGJD-NNVKYJRISA-N
MW594.72 g/mol
LogP12.34
Rot. Bonds5

About (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

(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 (PubChem CID 157154593) has the molecular formula C41H40P2 and a molecular weight of 594.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157154593
Molecular FormulaC41H40P2
Molecular Weight594.72 g/mol
Exact Mass594.26
IUPAC Name(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
SMILESC.CC1=C(C2=C(C)[C@@]3(C)C[P@@]2C(c2ccccc2)=C3c2ccccc2)[P@@]2C[C@@]1(C)C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C40H36P2.CH4/c1-27-35(41-25-39(27,3)33(29-17-9-5-10-18-29)37(41)31-21-13-7-14-22-31)36-28(2)40(4)26-42(36)38(32-23-15-8-16-24-32)34(40)30-19-11-6-12-20-30;/h5-24H,25-26H2,1-4H3;1H4/t39-,40-,41-,42-;/m1./s1
InChIKeyALQUVDRXYWJGJD-NNVKYJRISA-N
XLogP12.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 512.34
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'}

Analyze (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 with MolForge

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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)-2,4,5-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
4,5-dimethyl-2,3-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene
CID 173272223
(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
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)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene
CID 134946237
5-hydroxy-3,5-dimethyl-4-phenylfuran-2-one
CID 15647321
benzene;1,1'-biphenyl;ethane;methane
CID 161215689

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.CC1=C(C2=C(C)[C@@]3(C)C[P@@]2C(c2ccccc2)=C3c2ccccc2)[P@@]2C[C@@]1(C)C(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of (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?
The InChIKey is ALQUVDRXYWJGJD-NNVKYJRISA-N. The full InChI is InChI=1S/C40H36P2.CH4/c1-27-35(41-25-39(27,3)33(29-17-9-5-10-18-29)37(41)31-21-13-7-14-22-31)36-28(2)40(4)26-42(36)38(32-23-15-8-16-24-32)34(40)30-19-11-6-12-20-30;/h5-24H,25-26H2,1-4H3;1H4/t39-,40-,41-,42-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 594.72 g/mol, XLogP of 12.34, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157154593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).