isocyanic acid;1,3,3-trimethyl-1,2,2-triphenyl-4-propan-2-ylcyclohexane

C34H40N4O4 — CID 174366008

IUPACisocyanic acid;1,3,3-trimethyl-1,2,2-triphenyl-4-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(C)(c2ccccc2)C(c2ccccc2)(c2ccccc2)C1(C)C.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C30H36.4CHNO/c1-23(2)27-21-22-29(5,24-15-9-6-10-16-24)30(28(27,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26;4*2-1-3/h6-20,23,27H,21-22H2,1-5H3;4*2H
InChIKeyUHIANZMJVYQXCY-UHFFFAOYSA-N
MW568.72 g/mol
LogP7.63
Rot. Bonds4

About isocyanic acid;1,3,3-trimethyl-1,2,2-triphenyl-4-propan-2-ylcyclohexane

isocyanic acid;1,3,3-trimethyl-1,2,2-triphenyl-4-propan-2-ylcyclohexane (PubChem CID 174366008) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is isocyanic acid;1,3,3-trimethyl-1,2,2-triphenyl-4-propan-2-ylcyclohexane.

Molecular Properties

Compound Nameisocyanic acid;1,3,3-trimethyl-1,2,2-triphenyl-4-propan-2-ylcyclohexane
PubChem CID174366008
Molecular FormulaC34H40N4O4
Molecular Weight568.72 g/mol
Exact Mass568.30
IUPAC Nameisocyanic acid;1,3,3-trimethyl-1,2,2-triphenyl-4-propan-2-ylcyclohexane
SMILESCC(C)C1CCC(C)(c2ccccc2)C(c2ccccc2)(c2ccccc2)C1(C)C.N=C=O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C30H36.4CHNO/c1-23(2)27-21-22-29(5,24-15-9-6-10-16-24)30(28(27,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26;4*2-1-3/h6-20,23,27H,21-22H2,1-5H3;4*2H
InChIKeyUHIANZMJVYQXCY-UHFFFAOYSA-N
XLogP7.63
TPSA163.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;1,3,3-trimethyl-1,2,2-triphenyl-4-propan-2-ylcyclohexane?
The IUPAC name of isocyanic acid;1,3,3-trimethyl-1,2,2-triphenyl-4-propan-2-ylcyclohexane (CID 174366008) is isocyanic acid;1,3,3-trimethyl-1,2,2-triphenyl-4-propan-2-ylcyclohexane.
What is the SMILES notation for isocyanic acid;1,3,3-trimethyl-1,2,2-triphenyl-4-propan-2-ylcyclohexane?
The canonical SMILES for isocyanic acid;1,3,3-trimethyl-1,2,2-triphenyl-4-propan-2-ylcyclohexane is CC(C)C1CCC(C)(c2ccccc2)C(c2ccccc2)(c2ccccc2)C1(C)C.N=C=O.N=C=O.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;1,3,3-trimethyl-1,2,2-triphenyl-4-propan-2-ylcyclohexane?
The InChIKey is UHIANZMJVYQXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36.4CHNO/c1-23(2)27-21-22-29(5,24-15-9-6-10-16-24)30(28(27,3)4,25-17-11-7-12-18-25)26-19-13-8-14-20-26;4*2-1-3/h6-20,23,27H,21-22H2,1-5H3;4*2H.
What are the key properties of isocyanic acid;1,3,3-trimethyl-1,2,2-triphenyl-4-propan-2-ylcyclohexane?
isocyanic acid;1,3,3-trimethyl-1,2,2-triphenyl-4-propan-2-ylcyclohexane has a molecular weight of 568.72 g/mol, XLogP of 7.63, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;1,3,3-trimethyl-1,2,2-triphenyl-4-propan-2-ylcyclohexane is sourced from PubChem (CID 174366008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).