1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid

C174H165F2Ir6N9O2-6 — CID 157334097

IUPAC1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.CCCCCCCCc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C41H38N.C37H36N.C35H34N3.C25H22N.C19H24N.C11H6F2N.C6H5NO2.6Ir/c1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-36(2,3)33-17-13-26(14-18-33)30-23-31(27-15-19-34(20-16-27)37(4,5)6)25-32(24-30)28-10-9-11-29(22-28)35-12-7-8-21-38-35;1-34(2,3)28-17-12-25(13-18-28)31-22-32(26-14-19-29(20-15-26)35(4,5)6)38-33(37-31)27-16-21-30(36-23-27)24-10-8-7-9-11-24;1-25(2,3)22-13-11-18(12-14-22)20-8-6-9-21(17-20)24-23-10-5-4-7-19(23)15-16-26-24;1-2-3-4-5-6-7-10-17-12-14-18(15-13-17)19-11-8-9-16-20-19;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;;;;;;/h7-11,13-27H,1-6H3;7-10,12-25H,1-6H3;7-10,12-23H,1-6H3;4-8,10-17H,1-3H3;8-9,11-14,16H,2-7,10H2,1H3;1-4,6-7H;1-4H,(H,8,9);;;;;;/q6*-1;;;;;;;
InChIKeyHBKCUNLAYFAMMX-UHFFFAOYSA-N
MW3605.59 g/mol
LogP46.09
Rot. Bonds24

About 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid

1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid (PubChem CID 157334097) has the molecular formula C174H165F2Ir6N9O2-6 and a molecular weight of 3605.59 g/mol. Its IUPAC name is 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid
PubChem CID157334097
Molecular FormulaC174H165F2Ir6N9O2-6
Molecular Weight3605.59 g/mol
Exact Mass3608.09
IUPAC Name1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.CCCCCCCCc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C41H38N.C37H36N.C35H34N3.C25H22N.C19H24N.C11H6F2N.C6H5NO2.6Ir/c1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-36(2,3)33-17-13-26(14-18-33)30-23-31(27-15-19-34(20-16-27)37(4,5)6)25-32(24-30)28-10-9-11-29(22-28)35-12-7-8-21-38-35;1-34(2,3)28-17-12-25(13-18-28)31-22-32(26-14-19-29(20-15-26)35(4,5)6)38-33(37-31)27-16-21-30(36-23-27)24-10-8-7-9-11-24;1-25(2,3)22-13-11-18(12-14-22)20-8-6-9-21(17-20)24-23-10-5-4-7-19(23)15-16-26-24;1-2-3-4-5-6-7-10-17-12-14-18(15-13-17)19-11-8-9-16-20-19;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;;;;;;/h7-11,13-27H,1-6H3;7-10,12-25H,1-6H3;7-10,12-23H,1-6H3;4-8,10-17H,1-3H3;8-9,11-14,16H,2-7,10H2,1H3;1-4,6-7H;1-4H,(H,8,9);;;;;;/q6*-1;;;;;;;
InChIKeyHBKCUNLAYFAMMX-UHFFFAOYSA-N
XLogP46.09
TPSA153.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms193
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003605.59
LogP ≤ 546.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid?
The IUPAC name of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid (CID 157334097) is 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid?
The canonical SMILES for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid is CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4ccccn4)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3cc[c-]c(-c4nccc5ccccc45)c3)c2)cc1.CC(C)(C)c1ccc(-c2cc(-c3ccc(C(C)(C)C)cc3)nc(-c3ccc(-c4[c-]cccc4)nc3)n2)cc1.CC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4ccccc34)c2)cc1.CCCCCCCCc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid?
The InChIKey is HBKCUNLAYFAMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N.C37H36N.C35H34N3.C25H22N.C19H24N.C11H6F2N.C6H5NO2.6Ir/c1-40(2,3)36-18-14-28(15-19-36)33-25-34(29-16-20-37(21-17-29)41(4,5)6)27-35(26-33)31-11-9-12-32(24-31)39-38-13-8-7-10-30(38)22-23-42-39;1-36(2,3)33-17-13-26(14-18-33)30-23-31(27-15-19-34(20-16-27)37(4,5)6)25-32(24-30)28-10-9-11-29(22-28)35-12-7-8-21-38-35;1-34(2,3)28-17-12-25(13-18-28)31-22-32(26-14-19-29(20-15-26)35(4,5)6)38-33(37-31)27-16-21-30(36-23-27)24-10-8-7-9-11-24;1-25(2,3)22-13-11-18(12-14-22)20-8-6-9-21(17-20)24-23-10-5-4-7-19(23)15-16-26-24;1-2-3-4-5-6-7-10-17-12-14-18(15-13-17)19-11-8-9-16-20-19;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;;;;;;/h7-11,13-27H,1-6H3;7-10,12-25H,1-6H3;7-10,12-23H,1-6H3;4-8,10-17H,1-3H3;8-9,11-14,16H,2-7,10H2,1H3;1-4,6-7H;1-4H,(H,8,9);;;;;;/q6*-1;;;;;;;.
What are the key properties of 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid?
1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid has a molecular weight of 3605.59 g/mol, XLogP of 46.09, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]pyridine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;1-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]isoquinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);2-(4-octylbenzene-6-id-1-yl)pyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 157334097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).