1-isocyanato-4-[(4-isocyanato-2,3,5,6-tetramethylcyclohexyl)methyl]-2,3,5,6-tetramethylcyclohexane

C23H38N2O2 — CID 18551870

IUPAC1-isocyanato-4-[(4-isocyanato-2,3,5,6-tetramethylcyclohexyl)methyl]-2,3,5,6-tetramethylcyclohexane
SMILESCC1C(C)C(N=C=O)C(C)C(C)C1CC1C(C)C(C)C(N=C=O)C(C)C1C
InChIInChI=1S/C23H38N2O2/c1-12-16(5)22(24-10-26)17(6)13(2)20(12)9-21-14(3)18(7)23(25-11-27)19(8)15(21)4/h12-23H,9H2,1-8H3
InChIKeyOLQWATZTZRLIPF-UHFFFAOYSA-N
MW374.57 g/mol
LogP5.13
Rot. Bonds4

About 1-isocyanato-4-[(4-isocyanato-2,3,5,6-tetramethylcyclohexyl)methyl]-2,3,5,6-tetramethylcyclohexane

1-isocyanato-4-[(4-isocyanato-2,3,5,6-tetramethylcyclohexyl)methyl]-2,3,5,6-tetramethylcyclohexane (PubChem CID 18551870) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is 1-isocyanato-4-[(4-isocyanato-2,3,5,6-tetramethylcyclohexyl)methyl]-2,3,5,6-tetramethylcyclohexane.

Molecular Properties

Compound Name1-isocyanato-4-[(4-isocyanato-2,3,5,6-tetramethylcyclohexyl)methyl]-2,3,5,6-tetramethylcyclohexane
PubChem CID18551870
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC Name1-isocyanato-4-[(4-isocyanato-2,3,5,6-tetramethylcyclohexyl)methyl]-2,3,5,6-tetramethylcyclohexane
SMILESCC1C(C)C(N=C=O)C(C)C(C)C1CC1C(C)C(C)C(N=C=O)C(C)C1C
InChIInChI=1S/C23H38N2O2/c1-12-16(5)22(24-10-26)17(6)13(2)20(12)9-21-14(3)18(7)23(25-11-27)19(8)15(21)4/h12-23H,9H2,1-8H3
InChIKeyOLQWATZTZRLIPF-UHFFFAOYSA-N
XLogP5.13
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-isocyanato-4-[(4-isocyanato-2,3,5,6-tetramethylcyclohexyl)methyl]-2,3,5,6-tetramethylcyclohexane?
The IUPAC name of 1-isocyanato-4-[(4-isocyanato-2,3,5,6-tetramethylcyclohexyl)methyl]-2,3,5,6-tetramethylcyclohexane (CID 18551870) is 1-isocyanato-4-[(4-isocyanato-2,3,5,6-tetramethylcyclohexyl)methyl]-2,3,5,6-tetramethylcyclohexane.
What is the SMILES notation for 1-isocyanato-4-[(4-isocyanato-2,3,5,6-tetramethylcyclohexyl)methyl]-2,3,5,6-tetramethylcyclohexane?
The canonical SMILES for 1-isocyanato-4-[(4-isocyanato-2,3,5,6-tetramethylcyclohexyl)methyl]-2,3,5,6-tetramethylcyclohexane is CC1C(C)C(N=C=O)C(C)C(C)C1CC1C(C)C(C)C(N=C=O)C(C)C1C.
What is the InChIKey of 1-isocyanato-4-[(4-isocyanato-2,3,5,6-tetramethylcyclohexyl)methyl]-2,3,5,6-tetramethylcyclohexane?
The InChIKey is OLQWATZTZRLIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O2/c1-12-16(5)22(24-10-26)17(6)13(2)20(12)9-21-14(3)18(7)23(25-11-27)19(8)15(21)4/h12-23H,9H2,1-8H3.
What are the key properties of 1-isocyanato-4-[(4-isocyanato-2,3,5,6-tetramethylcyclohexyl)methyl]-2,3,5,6-tetramethylcyclohexane?
1-isocyanato-4-[(4-isocyanato-2,3,5,6-tetramethylcyclohexyl)methyl]-2,3,5,6-tetramethylcyclohexane has a molecular weight of 374.57 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-[(4-isocyanato-2,3,5,6-tetramethylcyclohexyl)methyl]-2,3,5,6-tetramethylcyclohexane is sourced from PubChem (CID 18551870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).