1-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-(3-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline;9-[3-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-4-(3-phenylphenyl)quinazolin-6-yl]phenyl]carbazole;2-[(3E)-4-(4-hexylphenyl)hexa-1,3,5-trien-2-yl]-5-methylpyridine;bis(iridium)

C180H135F3Ir2N8-2 — CID 159120840

About 1-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-(3-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline;9-[3-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-4-(3-phenylphenyl)quinazolin-6-yl]phenyl]carbazole;2-[(3E)-4-(4-hexylphenyl)hexa-1,3,5-trien-2-yl]-5-methylpyridine;bis(iridium)

1-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-(3-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline;9-[3-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-4-(3-phenylphenyl)quinazolin-6-yl]phenyl]carbazole;2-[(3E)-4-(4-hexylphenyl)hexa-1,3,5-trien-2-yl]-5-methylpyridine;bis(iridium) (PubChem CID 159120840) has the molecular formula C180H135F3Ir2N8-2 and a molecular weight of 2851.54 g/mol. Its IUPAC name is 1-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-(3-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline;9-[3-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-4-(3-phenylphenyl)quinazolin-6-yl]phenyl]carbazole;2-[(3E)-4-(4-hexylphenyl)hexa-1,3,5-trien-2-yl]-5-methylpyridine;bis(iridium).

Molecular Properties

• Compound Name: 1-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-(3-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline;9-[3-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-4-(3-phenylphenyl)quinazolin-6-yl]phenyl]carbazole;2-[(3E)-4-(4-hexylphenyl)hexa-1,3,5-trien-2-yl]-5-methylpyridine;bis(iridium)
• PubChem CID: 159120840
• Molecular Formula: C180H135F3Ir2N8-2
• Molecular Weight: 2851.54 g/mol
• Exact Mass: 2851.00
• IUPAC Name: 1-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-(3-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline;9-[3-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-4-(3-phenylphenyl)quinazolin-6-yl]phenyl]carbazole;2-[(3E)-4-(4-hexylphenyl)hexa-1,3,5-trien-2-yl]-5-methylpyridine;bis(iridium)
• SMILES: CCCCc1ccc(-c2cc(-c3nccc4ccccc34)[c-]cc2C(F)(F)F)cc1.[H]/[C-]=C(\C=C(/C=C)c1ccc(CCCCCC)cc1)c1ccc(C)cn1.[Ir].[Ir].c1cc(-c2ccc(N(c3ccc(-c4cccc(-c5cccc6ccccc56)c4)cc3)c3ccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)cc2)cc(-c2cccc3ccccc23)c1.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)c4)nc4ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc34)c2)cc1
• InChI: InChI=1S/C68H46N2.C62H40N4.C26H21F3N.C24H28N.2Ir/c1-3-24-61-50(14-1)16-12-28-63(61)55-21-9-18-52(44-55)47-32-38-57(39-33-47)69(58-40-34-48(35-41-58)53-19-10-22-56(45-53)64-29-13-17-51-15-2-4-25-62(51)64)59-42-36-49(37-43-59)54-20-11-23-60(46-54)70-67-30-7-5-26-65(67)66-27-6-8-31-68(66)70;1-2-16-41(17-3-1)42-18-12-22-47(36-42)61-55-40-46(45-21-15-25-50(39-45)66-59-32-10-6-28-53(59)54-29-7-11-33-60(54)66)34-35-56(55)63-62(64-61)48-23-13-19-43(37-48)44-20-14-24-49(38-44)65-57-30-8-4-26-51(57)52-27-5-9-31-58(52)65;1-2-3-6-18-9-11-20(12-10-18)23-17-21(13-14-24(23)26(27,28)29)25-22-8-5-4-7-19(22)15-16-30-25;1-5-7-8-9-10-21-12-14-23(15-13-21)22(6-2)17-20(4)24-16-11-19(3)18-25-24;;/h1-46H;1-40H;4-5,7-12,14-17H,2-3,6H2,1H3;4,6,11-18H,2,5,7-10H2,1,3H3;;/q;;2*-1;;/b;;;22-17+
• InChIKey: VXNNWZKCQVHNNU-OSYLPJPPSA-N
• XLogP: 49.38
• TPSA: 69.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2851.54
LogP ≤ 5	49.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-(3-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline;9-[3-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-4-(3-phenylphenyl)quinazolin-6-yl]phenyl]carbazole;2-[(3E)-4-(4-hexylphenyl)hexa-1,3,5-trien-2-yl]-5-methylpyridine;bis(iridium)?

The IUPAC name of 1-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-(3-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline;9-[3-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-4-(3-phenylphenyl)quinazolin-6-yl]phenyl]carbazole;2-[(3E)-4-(4-hexylphenyl)hexa-1,3,5-trien-2-yl]-5-methylpyridine;bis(iridium) (CID 159120840) is 1-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-(3-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline;9-[3-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-4-(3-phenylphenyl)quinazolin-6-yl]phenyl]carbazole;2-[(3E)-4-(4-hexylphenyl)hexa-1,3,5-trien-2-yl]-5-methylpyridine;bis(iridium).

What is the SMILES notation for 1-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-(3-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline;9-[3-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-4-(3-phenylphenyl)quinazolin-6-yl]phenyl]carbazole;2-[(3E)-4-(4-hexylphenyl)hexa-1,3,5-trien-2-yl]-5-methylpyridine;bis(iridium)?

The canonical SMILES for 1-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-(3-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline;9-[3-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-4-(3-phenylphenyl)quinazolin-6-yl]phenyl]carbazole;2-[(3E)-4-(4-hexylphenyl)hexa-1,3,5-trien-2-yl]-5-methylpyridine;bis(iridium) is CCCCc1ccc(-c2cc(-c3nccc4ccccc34)[c-]cc2C(F)(F)F)cc1.[H]/[C-]=C(\C=C(/C=C)c1ccc(CCCCCC)cc1)c1ccc(C)cn1.[Ir].[Ir].c1cc(-c2ccc(N(c3ccc(-c4cccc(-c5cccc6ccccc56)c4)cc3)c3ccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)cc2)cc(-c2cccc3ccccc23)c1.c1ccc(-c2cccc(-c3nc(-c4cccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)c4)nc4ccc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc34)c2)cc1.

What is the InChIKey of 1-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-(3-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline;9-[3-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-4-(3-phenylphenyl)quinazolin-6-yl]phenyl]carbazole;2-[(3E)-4-(4-hexylphenyl)hexa-1,3,5-trien-2-yl]-5-methylpyridine;bis(iridium)?

The InChIKey is VXNNWZKCQVHNNU-OSYLPJPPSA-N. The full InChI is InChI=1S/C68H46N2.C62H40N4.C26H21F3N.C24H28N.2Ir/c1-3-24-61-50(14-1)16-12-28-63(61)55-21-9-18-52(44-55)47-32-38-57(39-33-47)69(58-40-34-48(35-41-58)53-19-10-22-56(45-53)64-29-13-17-51-15-2-4-25-62(51)64)59-42-36-49(37-43-59)54-20-11-23-60(46-54)70-67-30-7-5-26-65(67)66-27-6-8-31-68(66)70;1-2-16-41(17-3-1)42-18-12-22-47(36-42)61-55-40-46(45-21-15-25-50(39-45)66-59-32-10-6-28-53(59)54-29-7-11-33-60(54)66)34-35-56(55)63-62(64-61)48-23-13-19-43(37-48)44-20-14-24-49(38-44)65-57-30-8-4-26-51(57)52-27-5-9-31-58(52)65;1-2-3-6-18-9-11-20(12-10-18)23-17-21(13-14-24(23)26(27,28)29)25-22-8-5-4-7-19(22)15-16-30-25;1-5-7-8-9-10-21-12-14-23(15-13-21)22(6-2)17-20(4)24-16-11-19(3)18-25-24;;/h1-46H;1-40H;4-5,7-12,14-17H,2-3,6H2,1H3;4,6,11-18H,2,5,7-10H2,1,3H3;;/q;;2*-1;;/b;;;22-17+;;.

What are the key properties of 1-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-(3-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline;9-[3-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-4-(3-phenylphenyl)quinazolin-6-yl]phenyl]carbazole;2-[(3E)-4-(4-hexylphenyl)hexa-1,3,5-trien-2-yl]-5-methylpyridine;bis(iridium)?

1-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-(3-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline;9-[3-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-4-(3-phenylphenyl)quinazolin-6-yl]phenyl]carbazole;2-[(3E)-4-(4-hexylphenyl)hexa-1,3,5-trien-2-yl]-5-methylpyridine;bis(iridium) has a molecular weight of 2851.54 g/mol, XLogP of 49.38, 30 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-butylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;N-[4-(3-carbazol-9-ylphenyl)phenyl]-4-(3-naphthalen-1-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline;9-[3-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-4-(3-phenylphenyl)quinazolin-6-yl]phenyl]carbazole;2-[(3E)-4-(4-hexylphenyl)hexa-1,3,5-trien-2-yl]-5-methylpyridine;bis(iridium) is sourced from PubChem (CID 159120840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).