cyclopenta-1,3-diene;dicyclohexyl-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;iron(2+)

C44H49FeN3P2 — CID 139251651

IUPACcyclopenta-1,3-diene;dicyclohexyl-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;iron(2+)
SMILESC[C@@H](c1cc[cH-]c1P(c1ccccc1)c1ccccc1)n1nnc(-c2ccccc2)c1P(C1CCCCC1)C1CCCCC1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C39H44N3P2.C5H5.Fe/c1-30(36-28-17-29-37(36)43(32-20-9-3-10-21-32)33-22-11-4-12-23-33)42-39(38(40-41-42)31-18-7-2-8-19-31)44(34-24-13-5-14-25-34)35-26-15-6-16-27-35;1-2-4-5-3-1;/h2-4,7-12,17-23,28-30,34-35H,5-6,13-16,24-27H2,1H3;1-5H;/q2*-1;+2/t30-;;/m0../s1
InChIKeyVQSIREKZRXPPRN-ARIINYJRSA-N
MW737.69 g/mol
LogP10.21
Rot. Bonds9

About cyclopenta-1,3-diene;dicyclohexyl-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;iron(2+)

cyclopenta-1,3-diene;dicyclohexyl-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;iron(2+) (PubChem CID 139251651) has the molecular formula C44H49FeN3P2 and a molecular weight of 737.69 g/mol. Its IUPAC name is cyclopenta-1,3-diene;dicyclohexyl-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;iron(2+).

Molecular Properties

Compound Namecyclopenta-1,3-diene;dicyclohexyl-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;iron(2+)
PubChem CID139251651
Molecular FormulaC44H49FeN3P2
Molecular Weight737.69 g/mol
Exact Mass737.28
IUPAC Namecyclopenta-1,3-diene;dicyclohexyl-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;iron(2+)
SMILESC[C@@H](c1cc[cH-]c1P(c1ccccc1)c1ccccc1)n1nnc(-c2ccccc2)c1P(C1CCCCC1)C1CCCCC1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C39H44N3P2.C5H5.Fe/c1-30(36-28-17-29-37(36)43(32-20-9-3-10-21-32)33-22-11-4-12-23-33)42-39(38(40-41-42)31-18-7-2-8-19-31)44(34-24-13-5-14-25-34)35-26-15-6-16-27-35;1-2-4-5-3-1;/h2-4,7-12,17-23,28-30,34-35H,5-6,13-16,24-27H2,1H3;1-5H;/q2*-1;+2/t30-;;/m0../s1
InChIKeyVQSIREKZRXPPRN-ARIINYJRSA-N
XLogP10.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.69
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-1,2,3-Triazole, 1-benzyl-4,5-diphenyl-
CID 283388
4,5-Diphenyl-1-propan-2-yltriazole
CID 1216333
bis[3,5-bis(trifluoromethyl)phenyl]-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;cyclopenta-1,3-diene;iron(2+)
CID 139251649
1-Benzyl-5-(4-methylphenyl)-4-phenyltriazole
CID 101442919
1-Benzyl-5-[4-(3-benzyl-5-phenyltriazol-4-yl)buta-1,3-diynyl]-4-phenyltriazole
CID 134864218
1-Benzyl-5-(3-methylphenyl)-4-phenyltriazole
CID 139239896
1-Benzyl-5-(3-benzyl-5-phenyltriazol-4-yl)-4-phenyltriazole
CID 12776140
1-Benzyl-4-phenyl-5-phenyltellanyltriazole
CID 71747257
1-Benzyl-4-phenyl-5-prop-1-en-2-yltriazole
CID 102201946
1-Benzyl-5-[3-benzyl-5-(4-methylphenyl)triazol-4-yl]-4-(4-methylphenyl)triazole
CID 102500812
1-Benzyl-5-(3-benzyl-5-diphenylphosphoryltriazol-4-yl)-4-diphenylphosphoryltriazole
CID 122207808
CID 122214143
CID 122214143

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;dicyclohexyl-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;iron(2+)?
The IUPAC name of cyclopenta-1,3-diene;dicyclohexyl-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;iron(2+) (CID 139251651) is cyclopenta-1,3-diene;dicyclohexyl-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;iron(2+).
What is the SMILES notation for cyclopenta-1,3-diene;dicyclohexyl-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;iron(2+)?
The canonical SMILES for cyclopenta-1,3-diene;dicyclohexyl-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;iron(2+) is C[C@@H](c1cc[cH-]c1P(c1ccccc1)c1ccccc1)n1nnc(-c2ccccc2)c1P(C1CCCCC1)C1CCCCC1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;dicyclohexyl-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;iron(2+)?
The InChIKey is VQSIREKZRXPPRN-ARIINYJRSA-N. The full InChI is InChI=1S/C39H44N3P2.C5H5.Fe/c1-30(36-28-17-29-37(36)43(32-20-9-3-10-21-32)33-22-11-4-12-23-33)42-39(38(40-41-42)31-18-7-2-8-19-31)44(34-24-13-5-14-25-34)35-26-15-6-16-27-35;1-2-4-5-3-1;/h2-4,7-12,17-23,28-30,34-35H,5-6,13-16,24-27H2,1H3;1-5H;/q2*-1;+2/t30-;;/m0../s1.
What are the key properties of cyclopenta-1,3-diene;dicyclohexyl-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;iron(2+)?
cyclopenta-1,3-diene;dicyclohexyl-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;iron(2+) has a molecular weight of 737.69 g/mol, XLogP of 10.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;dicyclohexyl-[3-[(1S)-1-(2-diphenylphosphanylcyclopenta-1,4-dien-1-yl)ethyl]-5-phenyltriazol-4-yl]phosphane;iron(2+) is sourced from PubChem (CID 139251651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).