carbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene

C68H87FeO2P — CID 162270693

IUPACcarbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene
SMILESC.CC(C)(C)P(C1CCCC1)C(C)(C)C.CC1=CCCC[C@@]1(C)CC1Oc2ccccc2C1=O.[CH3-].[CH3-].[Fe+2].c1ccc(C2C(c3ccccc3)C(c3ccccc3)C(c3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C35H30.C17H20O2.C13H27P.CH4.2CH3.Fe/c1-6-16-26(17-7-1)31-32(27-18-8-2-9-19-27)34(29-22-12-4-13-23-29)35(30-24-14-5-15-25-30)33(31)28-20-10-3-11-21-28;1-12-7-5-6-10-17(12,2)11-15-16(18)13-8-3-4-9-14(13)19-15;1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;;;;/h1-25,31-35H;3-4,7-9,15H,5-6,10-11H2,1-2H3;11H,7-10H2,1-6H3;1H4;2*1H3;/q;;;;2*-1;+2/t;15?,17-;;;;;/m.0...../s1
InChIKeyMKFAQBCTUDBBOV-IQNADLOASA-N
MW1023.26 g/mol
LogP19.62
Rot. Bonds8

About carbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene

carbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene (PubChem CID 162270693) has the molecular formula C68H87FeO2P and a molecular weight of 1023.26 g/mol. Its IUPAC name is carbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene.

Molecular Properties

Compound Namecarbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene
PubChem CID162270693
Molecular FormulaC68H87FeO2P
Molecular Weight1023.26 g/mol
Exact Mass1022.58
IUPAC Namecarbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene
SMILESC.CC(C)(C)P(C1CCCC1)C(C)(C)C.CC1=CCCC[C@@]1(C)CC1Oc2ccccc2C1=O.[CH3-].[CH3-].[Fe+2].c1ccc(C2C(c3ccccc3)C(c3ccccc3)C(c3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C35H30.C17H20O2.C13H27P.CH4.2CH3.Fe/c1-6-16-26(17-7-1)31-32(27-18-8-2-9-19-27)34(29-22-12-4-13-23-29)35(30-24-14-5-15-25-30)33(31)28-20-10-3-11-21-28;1-12-7-5-6-10-17(12,2)11-15-16(18)13-8-3-4-9-14(13)19-15;1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;;;;/h1-25,31-35H;3-4,7-9,15H,5-6,10-11H2,1-2H3;11H,7-10H2,1-6H3;1H4;2*1H3;/q;;;;2*-1;+2/t;15?,17-;;;;;/m.0...../s1
InChIKeyMKFAQBCTUDBBOV-IQNADLOASA-N
XLogP19.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.26
LogP ≤ 519.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze carbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene?
The IUPAC name of carbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene (CID 162270693) is carbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene.
What is the SMILES notation for carbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene?
The canonical SMILES for carbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene is C.CC(C)(C)P(C1CCCC1)C(C)(C)C.CC1=CCCC[C@@]1(C)CC1Oc2ccccc2C1=O.[CH3-].[CH3-].[Fe+2].c1ccc(C2C(c3ccccc3)C(c3ccccc3)C(c3ccccc3)C2c2ccccc2)cc1.
What is the InChIKey of carbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene?
The InChIKey is MKFAQBCTUDBBOV-IQNADLOASA-N. The full InChI is InChI=1S/C35H30.C17H20O2.C13H27P.CH4.2CH3.Fe/c1-6-16-26(17-7-1)31-32(27-18-8-2-9-19-27)34(29-22-12-4-13-23-29)35(30-24-14-5-15-25-30)33(31)28-20-10-3-11-21-28;1-12-7-5-6-10-17(12,2)11-15-16(18)13-8-3-4-9-14(13)19-15;1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;;;;/h1-25,31-35H;3-4,7-9,15H,5-6,10-11H2,1-2H3;11H,7-10H2,1-6H3;1H4;2*1H3;/q;;;;2*-1;+2/t;15?,17-;;;;;/m.0...../s1.
What are the key properties of carbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene?
carbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene has a molecular weight of 1023.26 g/mol, XLogP of 19.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ditert-butyl(cyclopentyl)phosphane;2-[[(1S)-1,2-dimethylcyclohex-2-en-1-yl]methyl]-1-benzofuran-3-one;iron(2+);methane;(2,3,4,5-tetraphenylcyclopentyl)benzene is sourced from PubChem (CID 162270693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).