1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride

C91H99Cl7N5O13PS — CID 157167858

About 1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride

1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride (PubChem CID 157167858) has the molecular formula C91H99Cl7N5O13PS and a molecular weight of 1782.03 g/mol. Its IUPAC name is 1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride.

Molecular Properties

• Compound Name: 1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride
• PubChem CID: 157167858
• Molecular Formula: C91H99Cl7N5O13PS
• Molecular Weight: 1782.03 g/mol
• Exact Mass: 1777.45
• IUPAC Name: 1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride
• SMILES: CCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc(C(=O)O)c(C)c1.COc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)C)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cc3)cc2c1.O=P(Cl)(Cl)Cl.O=S(Cl)Cl.[C-]#[N+]c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C20H21NO2.2C19H18ClNO2.C13H19NO2.C11H13N.C9H10O3.Cl3OP.Cl2OS/c1-20(2,3)15-7-5-13(6-8-15)18-12-14-11-16(23-4)9-10-17(14)19(22)21-18;2*1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(20)21-18;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;1-11(2,3)9-5-7-10(12-4)8-6-9;1-6-5-7(12-2)3-4-8(6)9(10)11;1-5(2,3)4;1-4(2)3/h5-12H,1-4H3,(H,21,22);2*4-12H,1-3H3;7-9H,5-6H2,1-4H3;5-8H,1-3H3;3-5H,1-2H3,(H,10,11)
• InChIKey: ANCYQJDJEWAHFS-UHFFFAOYSA-N
• XLogP: 26.78
• TPSA: 219.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.03
LogP ≤ 5	26.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride?

The IUPAC name of 1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride (CID 157167858) is 1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride.

What is the SMILES notation for 1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride?

The canonical SMILES for 1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride is CCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc(C(=O)O)c(C)c1.COc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)C)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(OC(C)C)cc3)cc2c1.O=P(Cl)(Cl)Cl.O=S(Cl)Cl.[C-]#[N+]c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride?

The InChIKey is ANCYQJDJEWAHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2.2C19H18ClNO2.C13H19NO2.C11H13N.C9H10O3.Cl3OP.Cl2OS/c1-20(2,3)15-7-5-13(6-8-15)18-12-14-11-16(23-4)9-10-17(14)19(22)21-18;2*1-12(2)23-15-6-4-13(5-7-15)18-11-14-10-16(22-3)8-9-17(14)19(20)21-18;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;1-11(2,3)9-5-7-10(12-4)8-6-9;1-6-5-7(12-2)3-4-8(6)9(10)11;1-5(2,3)4;1-4(2)3/h5-12H,1-4H3,(H,21,22);2*4-12H,1-3H3;7-9H,5-6H2,1-4H3;5-8H,1-3H3;3-5H,1-2H3,(H,10,11);;.

What are the key properties of 1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride?

1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride has a molecular weight of 1782.03 g/mol, XLogP of 26.78, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;bis(1-chloro-6-methoxy-3-(4-propan-2-yloxyphenyl)isoquinoline);N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride is sourced from PubChem (CID 157167858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).