[2-[(2S,3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]phenyl]-diphenylphosphane;carbon monoxide;chromium

C32H34CrNO4P — CID 11071956

IUPAC[2-[(2S,3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]phenyl]-diphenylphosphane;carbon monoxide;chromium
SMILESCC(C)(C)N1[C@@H]2CCCC[C@H]2O[C@H]1c1ccccc1P(c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C29H34NOP.3CO.Cr/c1-29(2,3)30-25-19-11-12-20-26(25)31-28(30)24-18-10-13-21-27(24)32(22-14-6-4-7-15-22)23-16-8-5-9-17-23;3*1-2;/h4-10,13-18,21,25-26,28H,11-12,19-20H2,1-3H3;;;;/t25-,26-,28+;;;;/m1..../s1
InChIKeyTUTKROKTNMOAIQ-CTUXMSHWSA-N
MW579.60 g/mol
LogP5.77
Rot. Bonds4

About [2-[(2S,3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]phenyl]-diphenylphosphane;carbon monoxide;chromium

[2-[(2S,3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]phenyl]-diphenylphosphane;carbon monoxide;chromium (PubChem CID 11071956) has the molecular formula C32H34CrNO4P and a molecular weight of 579.60 g/mol. Its IUPAC name is [2-[(2S,3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]phenyl]-diphenylphosphane;carbon monoxide;chromium.

Molecular Properties

Compound Name[2-[(2S,3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]phenyl]-diphenylphosphane;carbon monoxide;chromium
PubChem CID11071956
Molecular FormulaC32H34CrNO4P
Molecular Weight579.60 g/mol
Exact Mass579.16
IUPAC Name[2-[(2S,3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]phenyl]-diphenylphosphane;carbon monoxide;chromium
SMILESCC(C)(C)N1[C@@H]2CCCC[C@H]2O[C@H]1c1ccccc1P(c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C29H34NOP.3CO.Cr/c1-29(2,3)30-25-19-11-12-20-26(25)31-28(30)24-18-10-13-21-27(24)32(22-14-6-4-7-15-22)23-16-8-5-9-17-23;3*1-2;/h4-10,13-18,21,25-26,28H,11-12,19-20H2,1-3H3;;;;/t25-,26-,28+;;;;/m1..../s1
InChIKeyTUTKROKTNMOAIQ-CTUXMSHWSA-N
XLogP5.77
TPSA72.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.60
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]phenyl]-diphenylphosphane;carbon monoxide;chromium?
The IUPAC name of [2-[(2S,3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]phenyl]-diphenylphosphane;carbon monoxide;chromium (CID 11071956) is [2-[(2S,3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]phenyl]-diphenylphosphane;carbon monoxide;chromium.
What is the SMILES notation for [2-[(2S,3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]phenyl]-diphenylphosphane;carbon monoxide;chromium?
The canonical SMILES for [2-[(2S,3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]phenyl]-diphenylphosphane;carbon monoxide;chromium is CC(C)(C)N1[C@@H]2CCCC[C@H]2O[C@H]1c1ccccc1P(c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr].
What is the InChIKey of [2-[(2S,3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]phenyl]-diphenylphosphane;carbon monoxide;chromium?
The InChIKey is TUTKROKTNMOAIQ-CTUXMSHWSA-N. The full InChI is InChI=1S/C29H34NOP.3CO.Cr/c1-29(2,3)30-25-19-11-12-20-26(25)31-28(30)24-18-10-13-21-27(24)32(22-14-6-4-7-15-22)23-16-8-5-9-17-23;3*1-2;/h4-10,13-18,21,25-26,28H,11-12,19-20H2,1-3H3;;;;/t25-,26-,28+;;;;/m1..../s1.
What are the key properties of [2-[(2S,3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]phenyl]-diphenylphosphane;carbon monoxide;chromium?
[2-[(2S,3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]phenyl]-diphenylphosphane;carbon monoxide;chromium has a molecular weight of 579.60 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,3aR,7aR)-3-tert-butyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzoxazol-2-yl]phenyl]-diphenylphosphane;carbon monoxide;chromium is sourced from PubChem (CID 11071956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).