bis(3,5-dimethylphenyl)-[2-[(1R)-1-(3-methylimidazol-3-ium-1-yl)ethyl]cyclopenta-1,4-dien-1-yl]phosphane

C27H32N2P+ — CID 102592271

IUPACbis(3,5-dimethylphenyl)-[2-[(1R)-1-(3-methylimidazol-3-ium-1-yl)ethyl]cyclopenta-1,4-dien-1-yl]phosphane
SMILESCc1cc(C)cc(P(C2=C([C@@H](C)n3cc[n+](C)c3)CC=C2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C27H32N2P/c1-19-12-20(2)15-24(14-19)30(25-16-21(3)13-22(4)17-25)27-9-7-8-26(27)23(5)29-11-10-28(6)18-29/h7,9-18,23H,8H2,1-6H3/q+1/t23-/m1/s1
InChIKeyUHPGPIPIPCKJKL-HSZRJFAPSA-N
MW415.54 g/mol
LogP5.45
Rot. Bonds5

About bis(3,5-dimethylphenyl)-[2-[(1R)-1-(3-methylimidazol-3-ium-1-yl)ethyl]cyclopenta-1,4-dien-1-yl]phosphane

bis(3,5-dimethylphenyl)-[2-[(1R)-1-(3-methylimidazol-3-ium-1-yl)ethyl]cyclopenta-1,4-dien-1-yl]phosphane (PubChem CID 102592271) has the molecular formula C27H32N2P+ and a molecular weight of 415.54 g/mol. Its IUPAC name is bis(3,5-dimethylphenyl)-[2-[(1R)-1-(3-methylimidazol-3-ium-1-yl)ethyl]cyclopenta-1,4-dien-1-yl]phosphane.

Molecular Properties

Compound Namebis(3,5-dimethylphenyl)-[2-[(1R)-1-(3-methylimidazol-3-ium-1-yl)ethyl]cyclopenta-1,4-dien-1-yl]phosphane
PubChem CID102592271
Molecular FormulaC27H32N2P+
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Namebis(3,5-dimethylphenyl)-[2-[(1R)-1-(3-methylimidazol-3-ium-1-yl)ethyl]cyclopenta-1,4-dien-1-yl]phosphane
SMILESCc1cc(C)cc(P(C2=C([C@@H](C)n3cc[n+](C)c3)CC=C2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C27H32N2P/c1-19-12-20(2)15-24(14-19)30(25-16-21(3)13-22(4)17-25)27-9-7-8-26(27)23(5)29-11-10-28(6)18-29/h7,9-18,23H,8H2,1-6H3/q+1/t23-/m1/s1
InChIKeyUHPGPIPIPCKJKL-HSZRJFAPSA-N
XLogP5.45
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3,5-dimethylphenyl)-[2-[(1R)-1-(3-methylimidazol-3-ium-1-yl)ethyl]cyclopenta-1,4-dien-1-yl]phosphane?
The IUPAC name of bis(3,5-dimethylphenyl)-[2-[(1R)-1-(3-methylimidazol-3-ium-1-yl)ethyl]cyclopenta-1,4-dien-1-yl]phosphane (CID 102592271) is bis(3,5-dimethylphenyl)-[2-[(1R)-1-(3-methylimidazol-3-ium-1-yl)ethyl]cyclopenta-1,4-dien-1-yl]phosphane.
What is the SMILES notation for bis(3,5-dimethylphenyl)-[2-[(1R)-1-(3-methylimidazol-3-ium-1-yl)ethyl]cyclopenta-1,4-dien-1-yl]phosphane?
The canonical SMILES for bis(3,5-dimethylphenyl)-[2-[(1R)-1-(3-methylimidazol-3-ium-1-yl)ethyl]cyclopenta-1,4-dien-1-yl]phosphane is Cc1cc(C)cc(P(C2=C([C@@H](C)n3cc[n+](C)c3)CC=C2)c2cc(C)cc(C)c2)c1.
What is the InChIKey of bis(3,5-dimethylphenyl)-[2-[(1R)-1-(3-methylimidazol-3-ium-1-yl)ethyl]cyclopenta-1,4-dien-1-yl]phosphane?
The InChIKey is UHPGPIPIPCKJKL-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32N2P/c1-19-12-20(2)15-24(14-19)30(25-16-21(3)13-22(4)17-25)27-9-7-8-26(27)23(5)29-11-10-28(6)18-29/h7,9-18,23H,8H2,1-6H3/q+1/t23-/m1/s1.
What are the key properties of bis(3,5-dimethylphenyl)-[2-[(1R)-1-(3-methylimidazol-3-ium-1-yl)ethyl]cyclopenta-1,4-dien-1-yl]phosphane?
bis(3,5-dimethylphenyl)-[2-[(1R)-1-(3-methylimidazol-3-ium-1-yl)ethyl]cyclopenta-1,4-dien-1-yl]phosphane has a molecular weight of 415.54 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dimethylphenyl)-[2-[(1R)-1-(3-methylimidazol-3-ium-1-yl)ethyl]cyclopenta-1,4-dien-1-yl]phosphane is sourced from PubChem (CID 102592271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).