bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium

C57H76N6P+ — CID 154700444

About bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium

bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium (PubChem CID 154700444) has the molecular formula C57H76N6P+ and a molecular weight of 876.25 g/mol. Its IUPAC name is bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium.

Molecular Properties

• Compound Name: bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium
• PubChem CID: 154700444
• Molecular Formula: C57H76N6P+
• Molecular Weight: 876.25 g/mol
• Exact Mass: 875.59
• IUPAC Name: bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium
• SMILES: C#C[P+](C)(N=c1n(-c2c(C(C)C)cccc2C(C)C)ccn1-c1c(C(C)C)cccc1C(C)C)N=c1n(-c2c(C(C)C)cccc2C(C)C)ccn1-c1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C57H76N6P/c1-19-64(18,58-56-60(52-44(36(2)3)24-20-25-45(52)37(4)5)32-33-61(56)53-46(38(6)7)26-21-27-47(53)39(8)9)59-57-62(54-48(40(10)11)28-22-29-49(54)41(12)13)34-35-63(57)55-50(42(14)15)30-23-31-51(55)43(16)17/h1,20-43H,2-18H3/q+1
• InChIKey: JCXYIMAIHRNQGQ-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 44.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.25
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium?

The IUPAC name of bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium (CID 154700444) is bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium.

What is the SMILES notation for bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium?

The canonical SMILES for bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium is C#C[P+](C)(N=c1n(-c2c(C(C)C)cccc2C(C)C)ccn1-c1c(C(C)C)cccc1C(C)C)N=c1n(-c2c(C(C)C)cccc2C(C)C)ccn1-c1c(C(C)C)cccc1C(C)C.

What is the InChIKey of bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium?

The InChIKey is JCXYIMAIHRNQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H76N6P/c1-19-64(18,58-56-60(52-44(36(2)3)24-20-25-45(52)37(4)5)32-33-61(56)53-46(38(6)7)26-21-27-47(53)39(8)9)59-57-62(54-48(40(10)11)28-22-29-49(54)41(12)13)34-35-63(57)55-50(42(14)15)30-23-31-51(55)43(16)17/h1,20-43H,2-18H3/q+1.

What are the key properties of bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium?

bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium has a molecular weight of 876.25 g/mol, XLogP of 15.41, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium is sourced from PubChem (CID 154700444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).