carbon monoxide;[[(4S,5R)-4-(furan-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium

C35H34CrN2O7 — CID 135004561

IUPACcarbon monoxide;[[(4S,5R)-4-(furan-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=[Cr])C2=NN[C@@H](c3ccccc3)[C@@H]2c2ccco2)C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C30H34N2O2.5CO.Cr/c1-21-16-17-24(30(2,3)23-13-8-5-9-14-23)27(19-21)34-20-25-28(26-15-10-18-33-26)29(32-31-25)22-11-6-4-7-12-22;5*1-2;/h4-15,18,21,24,27-29,32H,16-17,19H2,1-3H3;;;;;;/t21-,24-,27-,28+,29+;;;;;;/m1....../s1
InChIKeyMHVRUPWBKIZZGY-HAUDDNFFSA-N
MW646.66 g/mol
LogP6.35
Rot. Bonds7

About carbon monoxide;[[(4S,5R)-4-(furan-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium

carbon monoxide;[[(4S,5R)-4-(furan-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium (PubChem CID 135004561) has the molecular formula C35H34CrN2O7 and a molecular weight of 646.66 g/mol. Its IUPAC name is carbon monoxide;[[(4S,5R)-4-(furan-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium.

Molecular Properties

Compound Namecarbon monoxide;[[(4S,5R)-4-(furan-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium
PubChem CID135004561
Molecular FormulaC35H34CrN2O7
Molecular Weight646.66 g/mol
Exact Mass646.18
IUPAC Namecarbon monoxide;[[(4S,5R)-4-(furan-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=[Cr])C2=NN[C@@H](c3ccccc3)[C@@H]2c2ccco2)C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C30H34N2O2.5CO.Cr/c1-21-16-17-24(30(2,3)23-13-8-5-9-14-23)27(19-21)34-20-25-28(26-15-10-18-33-26)29(32-31-25)22-11-6-4-7-12-22;5*1-2;/h4-15,18,21,24,27-29,32H,16-17,19H2,1-3H3;;;;;;/t21-,24-,27-,28+,29+;;;;;;/m1....../s1
InChIKeyMHVRUPWBKIZZGY-HAUDDNFFSA-N
XLogP6.35
TPSA146.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.66
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;[[(4S,5R)-4-(furan-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium?
The IUPAC name of carbon monoxide;[[(4S,5R)-4-(furan-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium (CID 135004561) is carbon monoxide;[[(4S,5R)-4-(furan-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium.
What is the SMILES notation for carbon monoxide;[[(4S,5R)-4-(furan-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium?
The canonical SMILES for carbon monoxide;[[(4S,5R)-4-(furan-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=[Cr])C2=NN[C@@H](c3ccccc3)[C@@H]2c2ccco2)C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].
What is the InChIKey of carbon monoxide;[[(4S,5R)-4-(furan-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium?
The InChIKey is MHVRUPWBKIZZGY-HAUDDNFFSA-N. The full InChI is InChI=1S/C30H34N2O2.5CO.Cr/c1-21-16-17-24(30(2,3)23-13-8-5-9-14-23)27(19-21)34-20-25-28(26-15-10-18-33-26)29(32-31-25)22-11-6-4-7-12-22;5*1-2;/h4-15,18,21,24,27-29,32H,16-17,19H2,1-3H3;;;;;;/t21-,24-,27-,28+,29+;;;;;;/m1....../s1.
What are the key properties of carbon monoxide;[[(4S,5R)-4-(furan-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium?
carbon monoxide;[[(4S,5R)-4-(furan-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium has a molecular weight of 646.66 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;[[(4S,5R)-4-(furan-2-yl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium is sourced from PubChem (CID 135004561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).