CID 159184631

C120H80Ir2N4- — CID 159184631

IUPAC—
SMILESCc1cc(C)cc(-c2ccccc2-c2c[c-]c(-c3ccc(-c4ccccc4-c4cc(C)cc(C)c4)cn3)cc2)c1.[Ir+3].[Ir].[c-]1cc2ccc1c1ccc(cn1)c1ccccc1c1cc3cc(c1)c1ccccc1c1ccc(nc1)c1[c-]cc(cc1)c1ccccc1c1cc(cc(c1)c1ccccc1c1c[c-]c(cc1)c1ccc(cn1)c1ccccc31)c1ccccc21
InChIInChI=1S/C81H48N3.C39H32N.2Ir/c1-7-19-73-61-43-62-45-63(44-61)75-21-9-3-15-69(75)54-29-35-57(36-30-54)81-42-39-60(51-84-81)72-18-6-12-24-78(72)66-47-64(76-22-10-4-16-70(76)58-37-40-79(82-49-58)55-31-25-52(26-32-55)67(73)13-1)46-65(48-66)77-23-11-5-17-71(77)59-38-41-80(83-50-59)56-33-27-53(28-34-56)68-14-2-8-20-74(62)68;1-26-19-27(2)22-33(21-26)37-11-7-5-9-35(37)30-13-15-31(16-14-30)39-18-17-32(25-40-39)36-10-6-8-12-38(36)34-23-28(3)20-29(4)24-34;;/h1-31,33,35,37-51H;5-15,17-25H,1-4H3;;/q-3;-1;;+3
InChIKeyLNAJAEFCESLSEV-UHFFFAOYSA-N
MW1962.42 g/mol
LogP32.08
Rot. Bonds5

About CID 159184631

CID 159184631 (PubChem CID 159184631) has the molecular formula C120H80Ir2N4- and a molecular weight of 1962.42 g/mol.

Molecular Properties

Compound NameCID 159184631
PubChem CID159184631
Molecular FormulaC120H80Ir2N4-
Molecular Weight1962.42 g/mol
Exact Mass1962.56
IUPAC Name—
SMILESCc1cc(C)cc(-c2ccccc2-c2c[c-]c(-c3ccc(-c4ccccc4-c4cc(C)cc(C)c4)cn3)cc2)c1.[Ir+3].[Ir].[c-]1cc2ccc1c1ccc(cn1)c1ccccc1c1cc3cc(c1)c1ccccc1c1ccc(nc1)c1[c-]cc(cc1)c1ccccc1c1cc(cc(c1)c1ccccc1c1c[c-]c(cc1)c1ccc(cn1)c1ccccc31)c1ccccc21
InChIInChI=1S/C81H48N3.C39H32N.2Ir/c1-7-19-73-61-43-62-45-63(44-61)75-21-9-3-15-69(75)54-29-35-57(36-30-54)81-42-39-60(51-84-81)72-18-6-12-24-78(72)66-47-64(76-22-10-4-16-70(76)58-37-40-79(82-49-58)55-31-25-52(26-32-55)67(73)13-1)46-65(48-66)77-23-11-5-17-71(77)59-38-41-80(83-50-59)56-33-27-53(28-34-56)68-14-2-8-20-74(62)68;1-26-19-27(2)22-33(21-26)37-11-7-5-9-35(37)30-13-15-31(16-14-30)39-18-17-32(25-40-39)36-10-6-8-12-38(36)34-23-28(3)20-29(4)24-34;;/h1-31,33,35,37-51H;5-15,17-25H,1-4H3;;/q-3;-1;;+3
InChIKeyLNAJAEFCESLSEV-UHFFFAOYSA-N
XLogP32.08
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001962.42
LogP ≤ 532.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(3,5-dimethylphenyl)-3-[4-[5-[2-(3,5-dimethylphenyl)phenyl]-2-pyridinyl]benzene-5-id-1-yl]phenyl]benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;bis(iridium)
CID 153422727
2,4-dicyclohexyl-6-[6-[4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium
CID 140838680
2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-6-phenylpyridine;carbanide;iridium
CID 166046651
5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506483
iridium(3+);4-methyl-2-[4-[2-[3-[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]quinoline
CID 153458099
platinum(2+);bis(5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine)
CID 58939495
5-[2-[3,5-bis[2-[6-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]-5-[2-(3,5-dimethylphenyl)phenyl]pyridine;iridium;iridium(3+)
CID 160652235
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+)
CID 153320031
2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium
CID 140838863
2-[4-(9,9-dimethylfluoren-2-yl)benzene-6-id-1-yl]benzo[f]isoquinoline;iridium
CID 59470259
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine;iridium(3+)
CID 140838450

Frequently Asked Questions

What is the IUPAC name of CID 159184631?
The IUPAC name of CID 159184631 (CID 159184631) is not available.
What is the SMILES notation for CID 159184631?
The canonical SMILES for CID 159184631 is Cc1cc(C)cc(-c2ccccc2-c2c[c-]c(-c3ccc(-c4ccccc4-c4cc(C)cc(C)c4)cn3)cc2)c1.[Ir+3].[Ir].[c-]1cc2ccc1c1ccc(cn1)c1ccccc1c1cc3cc(c1)c1ccccc1c1ccc(nc1)c1[c-]cc(cc1)c1ccccc1c1cc(cc(c1)c1ccccc1c1c[c-]c(cc1)c1ccc(cn1)c1ccccc31)c1ccccc21.
What is the InChIKey of CID 159184631?
The InChIKey is LNAJAEFCESLSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H48N3.C39H32N.2Ir/c1-7-19-73-61-43-62-45-63(44-61)75-21-9-3-15-69(75)54-29-35-57(36-30-54)81-42-39-60(51-84-81)72-18-6-12-24-78(72)66-47-64(76-22-10-4-16-70(76)58-37-40-79(82-49-58)55-31-25-52(26-32-55)67(73)13-1)46-65(48-66)77-23-11-5-17-71(77)59-38-41-80(83-50-59)56-33-27-53(28-34-56)68-14-2-8-20-74(62)68;1-26-19-27(2)22-33(21-26)37-11-7-5-9-35(37)30-13-15-31(16-14-30)39-18-17-32(25-40-39)36-10-6-8-12-38(36)34-23-28(3)20-29(4)24-34;;/h1-31,33,35,37-51H;5-15,17-25H,1-4H3;;/q-3;-1;;+3.
What are the key properties of CID 159184631?
CID 159184631 has a molecular weight of 1962.42 g/mol, XLogP of 32.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159184631 is sourced from PubChem (CID 159184631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).