1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene;[6-methoxy-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]methanol;bis([5-methyl-2-(4-propan-2-ylphenyl)phenyl]methanol);[2-(4-propan-2-ylphenyl)phenyl]methanol

C83H95N3O6 — CID 159879001

About 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene;[6-methoxy-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]methanol;bis([5-methyl-2-(4-propan-2-ylphenyl)phenyl]methanol);[2-(4-propan-2-ylphenyl)phenyl]methanol

1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene;[6-methoxy-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]methanol;bis([5-methyl-2-(4-propan-2-ylphenyl)phenyl]methanol);[2-(4-propan-2-ylphenyl)phenyl]methanol (PubChem CID 159879001) has the molecular formula C83H95N3O6 and a molecular weight of 1230.69 g/mol. Its IUPAC name is 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene;[6-methoxy-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]methanol;bis([5-methyl-2-(4-propan-2-ylphenyl)phenyl]methanol);[2-(4-propan-2-ylphenyl)phenyl]methanol.

Molecular Properties

• Compound Name: 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene;[6-methoxy-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]methanol;bis([5-methyl-2-(4-propan-2-ylphenyl)phenyl]methanol);[2-(4-propan-2-ylphenyl)phenyl]methanol
• PubChem CID: 159879001
• Molecular Formula: C83H95N3O6
• Molecular Weight: 1230.69 g/mol
• Exact Mass: 1229.72
• IUPAC Name: 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene;[6-methoxy-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]methanol;bis([5-methyl-2-(4-propan-2-ylphenyl)phenyl]methanol);[2-(4-propan-2-ylphenyl)phenyl]methanol
• SMILES: CC(C)c1ccc(-c2ccccc2CO)cc1.COc1ncnc(CO)c1-c1ccc(C(C)C)cc1.Cc1ccc(-c2ccc(C(C)C)cc2)c(CO)c1.Cc1ccc(-c2ccc(C(C)C)cc2)c(CO)c1.[C-]#[N+]c1cc(C)c(OC)cc1-c1ccc(C(C)C)cc1
• InChI: InChI=1S/C18H19NO.2C17H20O.C16H18O.C15H18N2O2/c1-12(2)14-6-8-15(9-7-14)16-11-18(20-5)13(3)10-17(16)19-4;2*1-12(2)14-5-7-15(8-6-14)17-9-4-13(3)10-16(17)11-18;1-12(2)13-7-9-14(10-8-13)16-6-4-3-5-15(16)11-17;1-10(2)11-4-6-12(7-5-11)14-13(8-18)16-9-17-15(14)19-3/h6-12H,1-3,5H3;2*4-10,12,18H,11H2,1-3H3;3-10,12,17H,11H2,1-2H3;4-7,9-10,18H,8H2,1-3H3
• InChIKey: NTHCDUYSNDEZNU-UHFFFAOYSA-N
• XLogP: 20.64
• TPSA: 129.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1230.69
LogP ≤ 5	20.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene;[6-methoxy-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]methanol;bis([5-methyl-2-(4-propan-2-ylphenyl)phenyl]methanol);[2-(4-propan-2-ylphenyl)phenyl]methanol?

The IUPAC name of 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene;[6-methoxy-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]methanol;bis([5-methyl-2-(4-propan-2-ylphenyl)phenyl]methanol);[2-(4-propan-2-ylphenyl)phenyl]methanol (CID 159879001) is 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene;[6-methoxy-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]methanol;bis([5-methyl-2-(4-propan-2-ylphenyl)phenyl]methanol);[2-(4-propan-2-ylphenyl)phenyl]methanol.

What is the SMILES notation for 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene;[6-methoxy-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]methanol;bis([5-methyl-2-(4-propan-2-ylphenyl)phenyl]methanol);[2-(4-propan-2-ylphenyl)phenyl]methanol?

The canonical SMILES for 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene;[6-methoxy-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]methanol;bis([5-methyl-2-(4-propan-2-ylphenyl)phenyl]methanol);[2-(4-propan-2-ylphenyl)phenyl]methanol is CC(C)c1ccc(-c2ccccc2CO)cc1.COc1ncnc(CO)c1-c1ccc(C(C)C)cc1.Cc1ccc(-c2ccc(C(C)C)cc2)c(CO)c1.Cc1ccc(-c2ccc(C(C)C)cc2)c(CO)c1.[C-]#[N+]c1cc(C)c(OC)cc1-c1ccc(C(C)C)cc1.

What is the InChIKey of 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene;[6-methoxy-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]methanol;bis([5-methyl-2-(4-propan-2-ylphenyl)phenyl]methanol);[2-(4-propan-2-ylphenyl)phenyl]methanol?

The InChIKey is NTHCDUYSNDEZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO.2C17H20O.C16H18O.C15H18N2O2/c1-12(2)14-6-8-15(9-7-14)16-11-18(20-5)13(3)10-17(16)19-4;2*1-12(2)14-5-7-15(8-6-14)17-9-4-13(3)10-16(17)11-18;1-12(2)13-7-9-14(10-8-13)16-6-4-3-5-15(16)11-17;1-10(2)11-4-6-12(7-5-11)14-13(8-18)16-9-17-15(14)19-3/h6-12H,1-3,5H3;2*4-10,12,18H,11H2,1-3H3;3-10,12,17H,11H2,1-2H3;4-7,9-10,18H,8H2,1-3H3.

What are the key properties of 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene;[6-methoxy-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]methanol;bis([5-methyl-2-(4-propan-2-ylphenyl)phenyl]methanol);[2-(4-propan-2-ylphenyl)phenyl]methanol?

1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene;[6-methoxy-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]methanol;bis([5-methyl-2-(4-propan-2-ylphenyl)phenyl]methanol);[2-(4-propan-2-ylphenyl)phenyl]methanol has a molecular weight of 1230.69 g/mol, XLogP of 20.64, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene;[6-methoxy-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]methanol;bis([5-methyl-2-(4-propan-2-ylphenyl)phenyl]methanol);[2-(4-propan-2-ylphenyl)phenyl]methanol is sourced from PubChem (CID 159879001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).