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);[5-methyl-2-(5-propan-2-yl-2-pyridinyl)phenyl]methanol;[2-(4-propan-2-ylphenyl)phenyl]methanol

C99H114N4O7 — CID 160873961

IUPAC1-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);[5-methyl-2-(5-propan-2-yl-2-pyridinyl)phenyl]methanol;[2-(4-propan-2-ylphenyl)phenyl]methanol
SMILESCC(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.Cc1ccc(-c2ccc(C(C)C)cn2)c(CO)c1.[C-]#[N+]c1cc(C)c(OC)cc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C18H19NO.2C17H20O.C16H19NO.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;1-11(2)13-5-7-16(17-9-13)15-6-4-12(3)8-14(15)10-18;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;4-9,11,18H,10H2,1-3H3;3-10,12,17H,11H2,1-2H3;4-7,9-10,18H,8H2,1-3H3
InChIKeySMDCETNMXLRWDV-UHFFFAOYSA-N
MW1472.02 g/mol
LogP24.31
Rot. Bonds19

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);[5-methyl-2-(5-propan-2-yl-2-pyridinyl)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);[5-methyl-2-(5-propan-2-yl-2-pyridinyl)phenyl]methanol;[2-(4-propan-2-ylphenyl)phenyl]methanol (PubChem CID 160873961) has the molecular formula C99H114N4O7 and a molecular weight of 1472.02 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);[5-methyl-2-(5-propan-2-yl-2-pyridinyl)phenyl]methanol;[2-(4-propan-2-ylphenyl)phenyl]methanol.

Molecular Properties

Compound Name1-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);[5-methyl-2-(5-propan-2-yl-2-pyridinyl)phenyl]methanol;[2-(4-propan-2-ylphenyl)phenyl]methanol
PubChem CID160873961
Molecular FormulaC99H114N4O7
Molecular Weight1472.02 g/mol
Exact Mass1470.87
IUPAC Name1-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);[5-methyl-2-(5-propan-2-yl-2-pyridinyl)phenyl]methanol;[2-(4-propan-2-ylphenyl)phenyl]methanol
SMILESCC(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.Cc1ccc(-c2ccc(C(C)C)cn2)c(CO)c1.[C-]#[N+]c1cc(C)c(OC)cc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C18H19NO.2C17H20O.C16H19NO.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;1-11(2)13-5-7-16(17-9-13)15-6-4-12(3)8-14(15)10-18;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;4-9,11,18H,10H2,1-3H3;3-10,12,17H,11H2,1-2H3;4-7,9-10,18H,8H2,1-3H3
InChIKeySMDCETNMXLRWDV-UHFFFAOYSA-N
XLogP24.31
TPSA162.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001472.02
LogP ≤ 524.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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);[5-methyl-2-(5-propan-2-yl-2-pyridinyl)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);[5-methyl-2-(5-propan-2-yl-2-pyridinyl)phenyl]methanol;[2-(4-propan-2-ylphenyl)phenyl]methanol (CID 160873961) 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);[5-methyl-2-(5-propan-2-yl-2-pyridinyl)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);[5-methyl-2-(5-propan-2-yl-2-pyridinyl)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);[5-methyl-2-(5-propan-2-yl-2-pyridinyl)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.Cc1ccc(-c2ccc(C(C)C)cn2)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);[5-methyl-2-(5-propan-2-yl-2-pyridinyl)phenyl]methanol;[2-(4-propan-2-ylphenyl)phenyl]methanol?
The InChIKey is SMDCETNMXLRWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO.2C17H20O.C16H19NO.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;1-11(2)13-5-7-16(17-9-13)15-6-4-12(3)8-14(15)10-18;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;4-9,11,18H,10H2,1-3H3;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);[5-methyl-2-(5-propan-2-yl-2-pyridinyl)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);[5-methyl-2-(5-propan-2-yl-2-pyridinyl)phenyl]methanol;[2-(4-propan-2-ylphenyl)phenyl]methanol has a molecular weight of 1472.02 g/mol, XLogP of 24.31, 19 rotatable bonds, 5 hydrogen bond donors, and 10 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);[5-methyl-2-(5-propan-2-yl-2-pyridinyl)phenyl]methanol;[2-(4-propan-2-ylphenyl)phenyl]methanol is sourced from PubChem (CID 160873961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).