[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane

C45H51N2P — CID 56923622

IUPAC[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane
SMILESCC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H51N2P/c1-32(2)39-26-18-27-40(33(3)4)43(39)46-30-31-47(44-41(34(5)6)28-19-29-42(44)35(7)8)45(46)48(36-20-12-9-13-21-36,37-22-14-10-15-23-37)38-24-16-11-17-25-38/h9-35H,1-8H3
InChIKeyGBWPWJVAJYTYLL-UHFFFAOYSA-N
MW650.89 g/mol
LogP11.29
Rot. Bonds9

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane (PubChem CID 56923622) has the molecular formula C45H51N2P and a molecular weight of 650.89 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane.

Molecular Properties

Compound Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane
PubChem CID56923622
Molecular FormulaC45H51N2P
Molecular Weight650.89 g/mol
Exact Mass650.38
IUPAC Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane
SMILESCC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H51N2P/c1-32(2)39-26-18-27-40(33(3)4)43(39)46-30-31-47(44-41(34(5)6)28-19-29-42(44)35(7)8)45(46)48(36-20-12-9-13-21-36,37-22-14-10-15-23-37)38-24-16-11-17-25-38/h9-35H,1-8H3
InChIKeyGBWPWJVAJYTYLL-UHFFFAOYSA-N
XLogP11.29
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.89
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane?
The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane (CID 56923622) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane.
What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane?
The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane is CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane?
The InChIKey is GBWPWJVAJYTYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N2P/c1-32(2)39-26-18-27-40(33(3)4)43(39)46-30-31-47(44-41(34(5)6)28-19-29-42(44)35(7)8)45(46)48(36-20-12-9-13-21-36,37-22-14-10-15-23-37)38-24-16-11-17-25-38/h9-35H,1-8H3.
What are the key properties of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane?
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane has a molecular weight of 650.89 g/mol, XLogP of 11.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-triphenyl-λ5-phosphane is sourced from PubChem (CID 56923622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).