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

C31H32CrN2O7 — CID 135055531

IUPACcarbon monoxide;[[(4S,5S)-5-ethenyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium
SMILESC=C[C@@H]1NN=C(C(=[Cr])O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)[C@H]1c1ccco1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C26H32N2O2.5CO.Cr/c1-5-21-25(23-12-9-15-29-23)22(28-27-21)17-30-24-16-18(2)13-14-20(24)26(3,4)19-10-7-6-8-11-19;5*1-2;/h5-12,15,18,20-21,24-25,27H,1,13-14,16H2,2-4H3;;;;;;/t18-,20-,21+,24-,25+;;;;;;/m1....../s1
InChIKeyISKXQMOQVXGHTG-QKCFLBDNSA-N
MW596.60 g/mol
LogP5.17
Rot. Bonds7

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

carbon monoxide;[[(4S,5S)-5-ethenyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium (PubChem CID 135055531) has the molecular formula C31H32CrN2O7 and a molecular weight of 596.60 g/mol. Its IUPAC name is carbon monoxide;[[(4S,5S)-5-ethenyl-4-(furan-2-yl)-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,5S)-5-ethenyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium
PubChem CID135055531
Molecular FormulaC31H32CrN2O7
Molecular Weight596.60 g/mol
Exact Mass596.16
IUPAC Namecarbon monoxide;[[(4S,5S)-5-ethenyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium
SMILESC=C[C@@H]1NN=C(C(=[Cr])O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)[C@H]1c1ccco1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
InChIInChI=1S/C26H32N2O2.5CO.Cr/c1-5-21-25(23-12-9-15-29-23)22(28-27-21)17-30-24-16-18(2)13-14-20(24)26(3,4)19-10-7-6-8-11-19;5*1-2;/h5-12,15,18,20-21,24-25,27H,1,13-14,16H2,2-4H3;;;;;;/t18-,20-,21+,24-,25+;;;;;;/m1....../s1
InChIKeyISKXQMOQVXGHTG-QKCFLBDNSA-N
XLogP5.17
TPSA146.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 55.17
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;[[(4S,5S)-5-ethenyl-4-(furan-2-yl)-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,5S)-5-ethenyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium (CID 135055531) is carbon monoxide;[[(4S,5S)-5-ethenyl-4-(furan-2-yl)-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,5S)-5-ethenyl-4-(furan-2-yl)-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,5S)-5-ethenyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium is C=C[C@@H]1NN=C(C(=[Cr])O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)[C@H]1c1ccco1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].
What is the InChIKey of carbon monoxide;[[(4S,5S)-5-ethenyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium?
The InChIKey is ISKXQMOQVXGHTG-QKCFLBDNSA-N. The full InChI is InChI=1S/C26H32N2O2.5CO.Cr/c1-5-21-25(23-12-9-15-29-23)22(28-27-21)17-30-24-16-18(2)13-14-20(24)26(3,4)19-10-7-6-8-11-19;5*1-2;/h5-12,15,18,20-21,24-25,27H,1,13-14,16H2,2-4H3;;;;;;/t18-,20-,21+,24-,25+;;;;;;/m1....../s1.
What are the key properties of carbon monoxide;[[(4S,5S)-5-ethenyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium?
carbon monoxide;[[(4S,5S)-5-ethenyl-4-(furan-2-yl)-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 596.60 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;[[(4S,5S)-5-ethenyl-4-(furan-2-yl)-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 135055531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).