1-[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxy-3-[4-(9-methylcarbazol-3-yl)phenyl]prop-2-en-1-one;1,3-bis[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxyprop-2-en-1-one;bis(iridium);bis(2-phenylquinoline)

C130H92Ir2N6O4-2 — CID 158583417

IUPAC1-[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxy-3-[4-(9-methylcarbazol-3-yl)phenyl]prop-2-en-1-one;1,3-bis[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxyprop-2-en-1-one;bis(iridium);bis(2-phenylquinoline)
SMILESCn1c2ccccc2c2cc(-c3ccc(C(O)=CC(=O)c4ccc(-c5ccc6c(c5)c5ccccc5n6Cc5ccccc5)cc4)cc3)ccc21.O=C(C=C(O)c1ccc(-c2ccc3c(c2)c2ccccc2n3Cc2ccccc2)cc1)c1ccc(-c2ccc3c(c2)c2ccccc2n3Cc2ccccc2)cc1.[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C53H38N2O2.C47H34N2O2.2C15H10N.2Ir/c56-52(40-23-19-38(20-24-40)42-27-29-50-46(31-42)44-15-7-9-17-48(44)54(50)34-36-11-3-1-4-12-36)33-53(57)41-25-21-39(22-26-41)43-28-30-51-47(32-43)45-16-8-10-18-49(45)55(51)35-37-13-5-2-6-14-37;1-48-42-13-7-5-11-38(42)40-27-36(23-25-43(40)48)32-15-19-34(20-16-32)46(50)29-47(51)35-21-17-33(18-22-35)37-24-26-45-41(28-37)39-12-6-8-14-44(39)49(45)30-31-9-3-2-4-10-31;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;;/h1-33,56H,34-35H2;2-29,50H,30H2,1H3;2*1-6,8-11H;;/q;;2*-1;;
InChIKeyYOEDUXDGDPNDQB-UHFFFAOYSA-N
MW2186.64 g/mol
LogP32.12
Rot. Bonds18

About 1-[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxy-3-[4-(9-methylcarbazol-3-yl)phenyl]prop-2-en-1-one;1,3-bis[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxyprop-2-en-1-one;bis(iridium);bis(2-phenylquinoline)

1-[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxy-3-[4-(9-methylcarbazol-3-yl)phenyl]prop-2-en-1-one;1,3-bis[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxyprop-2-en-1-one;bis(iridium);bis(2-phenylquinoline) (PubChem CID 158583417) has the molecular formula C130H92Ir2N6O4-2 and a molecular weight of 2186.64 g/mol. Its IUPAC name is 1-[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxy-3-[4-(9-methylcarbazol-3-yl)phenyl]prop-2-en-1-one;1,3-bis[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxyprop-2-en-1-one;bis(iridium);bis(2-phenylquinoline).

Molecular Properties

Compound Name1-[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxy-3-[4-(9-methylcarbazol-3-yl)phenyl]prop-2-en-1-one;1,3-bis[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxyprop-2-en-1-one;bis(iridium);bis(2-phenylquinoline)
PubChem CID158583417
Molecular FormulaC130H92Ir2N6O4-2
Molecular Weight2186.64 g/mol
Exact Mass2186.64
IUPAC Name1-[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxy-3-[4-(9-methylcarbazol-3-yl)phenyl]prop-2-en-1-one;1,3-bis[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxyprop-2-en-1-one;bis(iridium);bis(2-phenylquinoline)
SMILESCn1c2ccccc2c2cc(-c3ccc(C(O)=CC(=O)c4ccc(-c5ccc6c(c5)c5ccccc5n6Cc5ccccc5)cc4)cc3)ccc21.O=C(C=C(O)c1ccc(-c2ccc3c(c2)c2ccccc2n3Cc2ccccc2)cc1)c1ccc(-c2ccc3c(c2)c2ccccc2n3Cc2ccccc2)cc1.[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1
InChIInChI=1S/C53H38N2O2.C47H34N2O2.2C15H10N.2Ir/c56-52(40-23-19-38(20-24-40)42-27-29-50-46(31-42)44-15-7-9-17-48(44)54(50)34-36-11-3-1-4-12-36)33-53(57)41-25-21-39(22-26-41)43-28-30-51-47(32-43)45-16-8-10-18-49(45)55(51)35-37-13-5-2-6-14-37;1-48-42-13-7-5-11-38(42)40-27-36(23-25-43(40)48)32-15-19-34(20-16-32)46(50)29-47(51)35-21-17-33(18-22-35)37-24-26-45-41(28-37)39-12-6-8-14-44(39)49(45)30-31-9-3-2-4-10-31;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;;/h1-33,56H,34-35H2;2-29,50H,30H2,1H3;2*1-6,8-11H;;/q;;2*-1;;
InChIKeyYOEDUXDGDPNDQB-UHFFFAOYSA-N
XLogP32.12
TPSA120.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002186.64
LogP ≤ 532.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxy-3-[4-(9-methylcarbazol-3-yl)phenyl]prop-2-en-1-one;1,3-bis[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxyprop-2-en-1-one;bis(iridium);bis(2-phenylquinoline) with MolForge

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Related Compounds

2-[3-(9-benzylcarbazol-2-yl)-5-(9-benzylcarbazol-3-yl)phenyl]-9-methylcarbazole
CID 146221459
(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-phenylquinoline
CID 155627723
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)
CID 139253815
2-(1-benzyl-2-phenylindol-3-yl)quinoline
CID 101487499
carbanide;iridium;2-phenylquinoline;yttrium
CID 59824492
9-benzyl-3-(2,6-dipyridin-4-yl-4-pyridinyl)carbazole
CID 138115736
butan-2-ol;iridium;2-phenylquinoline
CID 155610243
carbanide;2-phenylquinoline;platinum
CID 21044184
5-(9-benzylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 170946861
iridium;pent-2-ene-2,4-diol;2-phenylquinoline
CID 146899847
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 158857908
3-(9-phenylcarbazol-3-yl)-9-(4-quinolin-2-ylphenyl)carbazole
CID 118067290

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxy-3-[4-(9-methylcarbazol-3-yl)phenyl]prop-2-en-1-one;1,3-bis[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxyprop-2-en-1-one;bis(iridium);bis(2-phenylquinoline)?
The IUPAC name of 1-[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxy-3-[4-(9-methylcarbazol-3-yl)phenyl]prop-2-en-1-one;1,3-bis[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxyprop-2-en-1-one;bis(iridium);bis(2-phenylquinoline) (CID 158583417) is 1-[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxy-3-[4-(9-methylcarbazol-3-yl)phenyl]prop-2-en-1-one;1,3-bis[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxyprop-2-en-1-one;bis(iridium);bis(2-phenylquinoline).
What is the SMILES notation for 1-[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxy-3-[4-(9-methylcarbazol-3-yl)phenyl]prop-2-en-1-one;1,3-bis[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxyprop-2-en-1-one;bis(iridium);bis(2-phenylquinoline)?
The canonical SMILES for 1-[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxy-3-[4-(9-methylcarbazol-3-yl)phenyl]prop-2-en-1-one;1,3-bis[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxyprop-2-en-1-one;bis(iridium);bis(2-phenylquinoline) is Cn1c2ccccc2c2cc(-c3ccc(C(O)=CC(=O)c4ccc(-c5ccc6c(c5)c5ccccc5n6Cc5ccccc5)cc4)cc3)ccc21.O=C(C=C(O)c1ccc(-c2ccc3c(c2)c2ccccc2n3Cc2ccccc2)cc1)c1ccc(-c2ccc3c(c2)c2ccccc2n3Cc2ccccc2)cc1.[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1ccc2ccccc2n1.
What is the InChIKey of 1-[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxy-3-[4-(9-methylcarbazol-3-yl)phenyl]prop-2-en-1-one;1,3-bis[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxyprop-2-en-1-one;bis(iridium);bis(2-phenylquinoline)?
The InChIKey is YOEDUXDGDPNDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2O2.C47H34N2O2.2C15H10N.2Ir/c56-52(40-23-19-38(20-24-40)42-27-29-50-46(31-42)44-15-7-9-17-48(44)54(50)34-36-11-3-1-4-12-36)33-53(57)41-25-21-39(22-26-41)43-28-30-51-47(32-43)45-16-8-10-18-49(45)55(51)35-37-13-5-2-6-14-37;1-48-42-13-7-5-11-38(42)40-27-36(23-25-43(40)48)32-15-19-34(20-16-32)46(50)29-47(51)35-21-17-33(18-22-35)37-24-26-45-41(28-37)39-12-6-8-14-44(39)49(45)30-31-9-3-2-4-10-31;2*1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;;/h1-33,56H,34-35H2;2-29,50H,30H2,1H3;2*1-6,8-11H;;/q;;2*-1;;.
What are the key properties of 1-[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxy-3-[4-(9-methylcarbazol-3-yl)phenyl]prop-2-en-1-one;1,3-bis[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxyprop-2-en-1-one;bis(iridium);bis(2-phenylquinoline)?
1-[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxy-3-[4-(9-methylcarbazol-3-yl)phenyl]prop-2-en-1-one;1,3-bis[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxyprop-2-en-1-one;bis(iridium);bis(2-phenylquinoline) has a molecular weight of 2186.64 g/mol, XLogP of 32.12, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxy-3-[4-(9-methylcarbazol-3-yl)phenyl]prop-2-en-1-one;1,3-bis[4-(9-benzylcarbazol-3-yl)phenyl]-3-hydroxyprop-2-en-1-one;bis(iridium);bis(2-phenylquinoline) is sourced from PubChem (CID 158583417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).