2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid

C129H83F6IrN6O2- — CID 159204569

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid
SMILESFC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].c1ccc(-c2c3c4cccc5c(N(c6ccccc6)c6ccccc6)ccc(c3c(-c3ccccc3)c3c6ccc(N(c7ccccc7)c7ccccc7)c7cccc(c23)c76)c54)cc1.c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)cc1
InChIInChI=1S/C62H40N2.C48H32N2.C13H6F6N.C6H5NO2.Ir/c1-7-21-41(22-8-1)55-59-49-35-19-33-47-53(63(43-25-11-3-12-26-43)44-27-13-4-14-28-44)39-37-51(57(47)49)61(59)56(42-23-9-2-10-24-42)62-52-38-40-54(48-34-20-36-50(58(48)52)60(55)62)64(45-29-15-5-16-30-45)46-31-17-6-18-32-46;1-2-12-33(13-3-1)36-30-37(34-22-26-39(27-23-34)49-45-18-8-4-14-41(45)42-15-5-9-19-46(42)49)32-38(31-36)35-24-28-40(29-25-35)50-47-20-10-6-16-43(47)44-17-7-11-21-48(44)50;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;8-6(9)5-3-1-2-4-7-5;/h1-40H;1-32H;1-5,7H;1-4H,(H,8,9);/q;;-1;;
InChIKeyKNKZKLWTDZRXMV-UHFFFAOYSA-N
MW2055.33 g/mol
LogP36.00
Rot. Bonds15

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid (PubChem CID 159204569) has the molecular formula C129H83F6IrN6O2- and a molecular weight of 2055.33 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid
PubChem CID159204569
Molecular FormulaC129H83F6IrN6O2-
Molecular Weight2055.33 g/mol
Exact Mass2054.61
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid
SMILESFC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].c1ccc(-c2c3c4cccc5c(N(c6ccccc6)c6ccccc6)ccc(c3c(-c3ccccc3)c3c6ccc(N(c7ccccc7)c7ccccc7)c7cccc(c23)c76)c54)cc1.c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)cc1
InChIInChI=1S/C62H40N2.C48H32N2.C13H6F6N.C6H5NO2.Ir/c1-7-21-41(22-8-1)55-59-49-35-19-33-47-53(63(43-25-11-3-12-26-43)44-27-13-4-14-28-44)39-37-51(57(47)49)61(59)56(42-23-9-2-10-24-42)62-52-38-40-54(48-34-20-36-50(58(48)52)60(55)62)64(45-29-15-5-16-30-45)46-31-17-6-18-32-46;1-2-12-33(13-3-1)36-30-37(34-22-26-39(27-23-34)49-45-18-8-4-14-41(45)42-15-5-9-19-46(42)49)32-38(31-36)35-24-28-40(29-25-35)50-47-20-10-6-16-43(47)44-17-7-11-21-48(44)50;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;8-6(9)5-3-1-2-4-7-5;/h1-40H;1-32H;1-5,7H;1-4H,(H,8,9);/q;;-1;;
InChIKeyKNKZKLWTDZRXMV-UHFFFAOYSA-N
XLogP36.00
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms144
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002055.33
LogP ≤ 536.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid (CID 159204569) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid is FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].c1ccc(-c2c3c4cccc5c(N(c6ccccc6)c6ccccc6)ccc(c3c(-c3ccccc3)c3c6ccc(N(c7ccccc7)c7ccccc7)c7cccc(c23)c76)c54)cc1.c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)cc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid?
The InChIKey is KNKZKLWTDZRXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N2.C48H32N2.C13H6F6N.C6H5NO2.Ir/c1-7-21-41(22-8-1)55-59-49-35-19-33-47-53(63(43-25-11-3-12-26-43)44-27-13-4-14-28-44)39-37-51(57(47)49)61(59)56(42-23-9-2-10-24-42)62-52-38-40-54(48-34-20-36-50(58(48)52)60(55)62)64(45-29-15-5-16-30-45)46-31-17-6-18-32-46;1-2-12-33(13-3-1)36-30-37(34-22-26-39(27-23-34)49-45-18-8-4-14-41(45)42-15-5-9-19-46(42)49)32-38(31-36)35-24-28-40(29-25-35)50-47-20-10-6-16-43(47)44-17-7-11-21-48(44)50;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;8-6(9)5-3-1-2-4-7-5;/h1-40H;1-32H;1-5,7H;1-4H,(H,8,9);/q;;-1;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid has a molecular weight of 2055.33 g/mol, XLogP of 36.00, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;9-[4-[3-(4-carbazol-9-ylphenyl)-5-phenylphenyl]phenyl]carbazole;8-N,8-N,22-N,22-N,3,15-hexakis-phenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8,22-diamine;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 159204569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).