3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxyphenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-(3-nitrophenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline;3-[6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-[6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-(6-phenyl-2-pyridinyl)isoquinoline

C163H141F4N13O3 — CID 158292534

IUPAC3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxyphenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-(3-nitrophenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline;3-[6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-[6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-(6-phenyl-2-pyridinyl)isoquinoline
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc([N+](=O)[O-])c3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc(-c3ccccc3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1.COc1cccc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc4ccccc4cn3)n2)c1.Fc1ccc(-c2cccc(-c3cc4ccccc4cn3)n2)c(F)c1.Fc1ccc(-c2cccc(-c3cc4ccccc4cn3)n2)cc1F.c1ccc(-c2cccc(-c3cc4ccccc4cn3)n2)cc1
InChIInChI=1S/C35H36N2O.C34H33N3O2.C34H34N2.2C20H12F2N2.C20H14N2/c1-34(2,3)28-15-26(16-29(21-28)35(4,5)6)27-19-31(24-13-10-14-30(17-24)38-7)37-33(20-27)32-18-23-11-8-9-12-25(23)22-36-32;1-33(2,3)27-14-25(15-28(20-27)34(4,5)6)26-18-30(23-12-9-13-29(16-23)37(38)39)36-32(19-26)31-17-22-10-7-8-11-24(22)21-35-31;1-33(2,3)28-16-26(17-29(21-28)34(4,5)6)27-19-30(23-12-8-7-9-13-23)36-32(20-27)31-18-24-14-10-11-15-25(24)22-35-31;21-16-9-8-14(10-17(16)22)18-6-3-7-19(24-18)20-11-13-4-1-2-5-15(13)12-23-20;21-15-8-9-16(17(22)11-15)18-6-3-7-19(24-18)20-10-13-4-1-2-5-14(13)12-23-20;1-2-7-15(8-3-1)18-11-6-12-19(22-18)20-13-16-9-4-5-10-17(16)14-21-20/h8-22H,1-7H3;7-21H,1-6H3;7-22H,1-6H3;2*1-12H;1-14H
InChIKeyGLNMOVMXXGHBNQ-UHFFFAOYSA-N
MW2406.00 g/mol
LogP43.04
Rot. Bonds17

About 3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxyphenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-(3-nitrophenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline;3-[6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-[6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-(6-phenyl-2-pyridinyl)isoquinoline

3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxyphenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-(3-nitrophenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline;3-[6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-[6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-(6-phenyl-2-pyridinyl)isoquinoline (PubChem CID 158292534) has the molecular formula C163H141F4N13O3 and a molecular weight of 2406.00 g/mol. Its IUPAC name is 3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxyphenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-(3-nitrophenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline;3-[6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-[6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-(6-phenyl-2-pyridinyl)isoquinoline.

Molecular Properties

Compound Name3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxyphenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-(3-nitrophenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline;3-[6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-[6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-(6-phenyl-2-pyridinyl)isoquinoline
PubChem CID158292534
Molecular FormulaC163H141F4N13O3
Molecular Weight2406.00 g/mol
Exact Mass2404.12
IUPAC Name3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxyphenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-(3-nitrophenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline;3-[6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-[6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-(6-phenyl-2-pyridinyl)isoquinoline
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc([N+](=O)[O-])c3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc(-c3ccccc3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1.COc1cccc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc4ccccc4cn3)n2)c1.Fc1ccc(-c2cccc(-c3cc4ccccc4cn3)n2)c(F)c1.Fc1ccc(-c2cccc(-c3cc4ccccc4cn3)n2)cc1F.c1ccc(-c2cccc(-c3cc4ccccc4cn3)n2)cc1
InChIInChI=1S/C35H36N2O.C34H33N3O2.C34H34N2.2C20H12F2N2.C20H14N2/c1-34(2,3)28-15-26(16-29(21-28)35(4,5)6)27-19-31(24-13-10-14-30(17-24)38-7)37-33(20-27)32-18-23-11-8-9-12-25(23)22-36-32;1-33(2,3)27-14-25(15-28(20-27)34(4,5)6)26-18-30(23-12-9-13-29(16-23)37(38)39)36-32(19-26)31-17-22-10-7-8-11-24(22)21-35-31;1-33(2,3)28-16-26(17-29(21-28)34(4,5)6)27-19-30(23-12-8-7-9-13-23)36-32(20-27)31-18-24-14-10-11-15-25(24)22-35-31;21-16-9-8-14(10-17(16)22)18-6-3-7-19(24-18)20-11-13-4-1-2-5-15(13)12-23-20;21-15-8-9-16(17(22)11-15)18-6-3-7-19(24-18)20-10-13-4-1-2-5-14(13)12-23-20;1-2-7-15(8-3-1)18-11-6-12-19(22-18)20-13-16-9-4-5-10-17(16)14-21-20/h8-22H,1-7H3;7-21H,1-6H3;7-22H,1-6H3;2*1-12H;1-14H
InChIKeyGLNMOVMXXGHBNQ-UHFFFAOYSA-N
XLogP43.04
TPSA207.05 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002406.00
LogP ≤ 543.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxyphenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-(3-nitrophenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline;3-[6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-[6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-(6-phenyl-2-pyridinyl)isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxyphenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-(3-nitrophenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline;3-[6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-[6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-(6-phenyl-2-pyridinyl)isoquinoline?
The IUPAC name of 3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxyphenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-(3-nitrophenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline;3-[6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-[6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-(6-phenyl-2-pyridinyl)isoquinoline (CID 158292534) is 3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxyphenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-(3-nitrophenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline;3-[6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-[6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-(6-phenyl-2-pyridinyl)isoquinoline.
What is the SMILES notation for 3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxyphenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-(3-nitrophenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline;3-[6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-[6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-(6-phenyl-2-pyridinyl)isoquinoline?
The canonical SMILES for 3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxyphenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-(3-nitrophenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline;3-[6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-[6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-(6-phenyl-2-pyridinyl)isoquinoline is CC(C)(C)c1cc(-c2cc(-c3cccc([N+](=O)[O-])c3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cc(-c3ccccc3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1.COc1cccc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cc4ccccc4cn3)n2)c1.Fc1ccc(-c2cccc(-c3cc4ccccc4cn3)n2)c(F)c1.Fc1ccc(-c2cccc(-c3cc4ccccc4cn3)n2)cc1F.c1ccc(-c2cccc(-c3cc4ccccc4cn3)n2)cc1.
What is the InChIKey of 3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxyphenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-(3-nitrophenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline;3-[6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-[6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-(6-phenyl-2-pyridinyl)isoquinoline?
The InChIKey is GLNMOVMXXGHBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O.C34H33N3O2.C34H34N2.2C20H12F2N2.C20H14N2/c1-34(2,3)28-15-26(16-29(21-28)35(4,5)6)27-19-31(24-13-10-14-30(17-24)38-7)37-33(20-27)32-18-23-11-8-9-12-25(23)22-36-32;1-33(2,3)27-14-25(15-28(20-27)34(4,5)6)26-18-30(23-12-9-13-29(16-23)37(38)39)36-32(19-26)31-17-22-10-7-8-11-24(22)21-35-31;1-33(2,3)28-16-26(17-29(21-28)34(4,5)6)27-19-30(23-12-8-7-9-13-23)36-32(20-27)31-18-24-14-10-11-15-25(24)22-35-31;21-16-9-8-14(10-17(16)22)18-6-3-7-19(24-18)20-11-13-4-1-2-5-15(13)12-23-20;21-15-8-9-16(17(22)11-15)18-6-3-7-19(24-18)20-10-13-4-1-2-5-14(13)12-23-20;1-2-7-15(8-3-1)18-11-6-12-19(22-18)20-13-16-9-4-5-10-17(16)14-21-20/h8-22H,1-7H3;7-21H,1-6H3;7-22H,1-6H3;2*1-12H;1-14H.
What are the key properties of 3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxyphenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-(3-nitrophenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline;3-[6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-[6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-(6-phenyl-2-pyridinyl)isoquinoline?
3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxyphenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-(3-nitrophenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline;3-[6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-[6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-(6-phenyl-2-pyridinyl)isoquinoline has a molecular weight of 2406.00 g/mol, XLogP of 43.04, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-ditert-butylphenyl)-6-(3-methoxyphenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-(3-nitrophenyl)-2-pyridinyl]isoquinoline;3-[4-(3,5-ditert-butylphenyl)-6-phenyl-2-pyridinyl]isoquinoline;3-[6-(2,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-[6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline;3-(6-phenyl-2-pyridinyl)isoquinoline is sourced from PubChem (CID 158292534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).