(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

C30H32P2 — CID 59886641

IUPAC(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
SMILESCC1=C(C)[C@@]2(C)C[P@@]1C(C1=C(C)[C@]3(C)C[P@]1C(c1ccccc1)=C3c1ccccc1)=C2C
InChIInChI=1S/C30H32P2/c1-19-22(4)31-17-29(19,5)20(2)26(31)27-21(3)30(6)18-32(27)28(24-15-11-8-12-16-24)25(30)23-13-9-7-10-14-23/h7-16H,17-18H2,1-6H3/t29-,30+,31-,32+/m1/s1
InChIKeyKNMTXZNDPYCVBC-IQLXHWPESA-N
MW454.53 g/mol
LogP9.43
Rot. Bonds3

About (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

(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 (PubChem CID 59886641) has the molecular formula C30H32P2 and a molecular weight of 454.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59886641
Molecular FormulaC30H32P2
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name(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
SMILESCC1=C(C)[C@@]2(C)C[P@@]1C(C1=C(C)[C@]3(C)C[P@]1C(c1ccccc1)=C3c1ccccc1)=C2C
InChIInChI=1S/C30H32P2/c1-19-22(4)31-17-29(19,5)20(2)26(31)27-21(3)30(6)18-32(27)28(24-15-11-8-12-16-24)25(30)23-13-9-7-10-14-23/h7-16H,17-18H2,1-6H3/t29-,30+,31-,32+/m1/s1
InChIKeyKNMTXZNDPYCVBC-IQLXHWPESA-N
XLogP9.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 59.43
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 (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 with MolForge

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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
(4R)-2,4,5-trimethyl-3,6-diphenyl-1-phosphabicyclo[2.2.1]hepta-2,5-diene
CID 147827670
(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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(C)[C@@]2(C)C[P@@]1C(C1=C(C)[C@]3(C)C[P@]1C(c1ccccc1)=C3c1ccccc1)=C2C.
What is the InChIKey of (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?
The InChIKey is KNMTXZNDPYCVBC-IQLXHWPESA-N. The full InChI is InChI=1S/C30H32P2/c1-19-22(4)31-17-29(19,5)20(2)26(31)27-21(3)30(6)18-32(27)28(24-15-11-8-12-16-24)25(30)23-13-9-7-10-14-23/h7-16H,17-18H2,1-6H3/t29-,30+,31-,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.53 g/mol, XLogP of 9.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59886641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).