2-acetyl-3-hydroxycyclohex-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum(2+);4,6,21,23-tetratert-butyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene

C162H163Ir4N11O9Pt-2 — CID 157107003

IUPAC2-acetyl-3-hydroxycyclohex-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum(2+);4,6,21,23-tetratert-butyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
SMILESCC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1c1ccccc1[N+]3=C2.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Ir].[Ir].[Ir].[Ir].[Pt+2].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C37H46N2O2.C36H44N4.C20H13N2.C19H12N.C17H12N.C15H10N.C8H10O3.2C5H8O2.4Ir.Pt/c1-33(2,3)25-17-23-21-38-29-15-13-14-16-30(29)39-22-24-18-26(34(4,5)6)20-28(36(10,11)12)32(24)41-37(38,39)40-31(23)27(19-25)35(7,8)9;1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-5(9)8-6(10)3-2-4-7(8)11;2*1-4(6)3-5(2)7;;;;;/h13-22H,1-12H3;17-20H,9-16H2,1-8H3;1-11,13-14H;1-8,10-13H;1-9,11-13H;1-7,9-11H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;/q+2;-2;4*-1;;;;;;;;+2/b;29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;
InChIKeyOCDYLVOUZMCUFA-QWUIAZTBSA-N
MW3372.10 g/mol
LogP38.84
Rot. Bonds17

About 2-acetyl-3-hydroxycyclohex-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum(2+);4,6,21,23-tetratert-butyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene

2-acetyl-3-hydroxycyclohex-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum(2+);4,6,21,23-tetratert-butyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene (PubChem CID 157107003) has the molecular formula C162H163Ir4N11O9Pt-2 and a molecular weight of 3372.10 g/mol. Its IUPAC name is 2-acetyl-3-hydroxycyclohex-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum(2+);4,6,21,23-tetratert-butyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene.

Molecular Properties

Compound Name2-acetyl-3-hydroxycyclohex-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum(2+);4,6,21,23-tetratert-butyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
PubChem CID157107003
Molecular FormulaC162H163Ir4N11O9Pt-2
Molecular Weight3372.10 g/mol
Exact Mass3373.08
IUPAC Name2-acetyl-3-hydroxycyclohex-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum(2+);4,6,21,23-tetratert-butyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
SMILESCC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1c1ccccc1[N+]3=C2.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Ir].[Ir].[Ir].[Ir].[Pt+2].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C37H46N2O2.C36H44N4.C20H13N2.C19H12N.C17H12N.C15H10N.C8H10O3.2C5H8O2.4Ir.Pt/c1-33(2,3)25-17-23-21-38-29-15-13-14-16-30(29)39-22-24-18-26(34(4,5)6)20-28(36(10,11)12)32(24)41-37(38,39)40-31(23)27(19-25)35(7,8)9;1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-5(9)8-6(10)3-2-4-7(8)11;2*1-4(6)3-5(2)7;;;;;/h13-22H,1-12H3;17-20H,9-16H2,1-8H3;1-11,13-14H;1-8,10-13H;1-9,11-13H;1-7,9-11H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;/q+2;-2;4*-1;;;;;;;;+2/b;29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;
InChIKeyOCDYLVOUZMCUFA-QWUIAZTBSA-N
XLogP38.84
TPSA271.88 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003372.10
LogP ≤ 538.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-acetyl-3-hydroxycyclohex-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum(2+);4,6,21,23-tetratert-butyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene with MolForge

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Related Compounds

2-acetyl-3-hydroxycyclohex-2-en-1-one;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;2-(4-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum
CID 159608441
CID 158472275
CID 158472275
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid
CID 159114327
5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
CID 160519862
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;osmium(1+);2-phenyl-3H-1-benzothiophen-3-ide;2-phenyl-3-phenylquinoxaline;2-phenylpyridine;platinum;platinum(2+);2-pyridin-2-ylpyridine;ruthenium(1+);2-(3H-thiophen-3-id-2-yl)pyridine
CID 158461205
CID 159114104
CID 159114104
1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194
benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 164733704
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
10H-benzo[h]quinolin-10-ide;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;bis(7-methyl-2-phenylquinoline);2-phenylquinoline
CID 161247551
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-hydroxycyclohex-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum(2+);4,6,21,23-tetratert-butyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene?
The IUPAC name of 2-acetyl-3-hydroxycyclohex-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum(2+);4,6,21,23-tetratert-butyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene (CID 157107003) is 2-acetyl-3-hydroxycyclohex-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum(2+);4,6,21,23-tetratert-butyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene.
What is the SMILES notation for 2-acetyl-3-hydroxycyclohex-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum(2+);4,6,21,23-tetratert-butyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene?
The canonical SMILES for 2-acetyl-3-hydroxycyclohex-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum(2+);4,6,21,23-tetratert-butyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene is CC(=O)C1=C(O)CCCC1=O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC13Oc4c(cc(C(C)(C)C)cc4C(C)(C)C)C=[N+]1c1ccccc1[N+]3=C2.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.[Ir].[Ir].[Ir].[Ir].[Pt+2].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 2-acetyl-3-hydroxycyclohex-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum(2+);4,6,21,23-tetratert-butyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene?
The InChIKey is OCDYLVOUZMCUFA-QWUIAZTBSA-N. The full InChI is InChI=1S/C37H46N2O2.C36H44N4.C20H13N2.C19H12N.C17H12N.C15H10N.C8H10O3.2C5H8O2.4Ir.Pt/c1-33(2,3)25-17-23-21-38-29-15-13-14-16-30(29)39-22-24-18-26(34(4,5)6)20-28(36(10,11)12)32(24)41-37(38,39)40-31(23)27(19-25)35(7,8)9;1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-5(9)8-6(10)3-2-4-7(8)11;2*1-4(6)3-5(2)7;;;;;/h13-22H,1-12H3;17-20H,9-16H2,1-8H3;1-11,13-14H;1-8,10-13H;1-9,11-13H;1-7,9-11H;10H,2-4H2,1H3;2*3,6H,1-2H3;;;;;/q+2;-2;4*-1;;;;;;;;+2/b;29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;.
What are the key properties of 2-acetyl-3-hydroxycyclohex-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum(2+);4,6,21,23-tetratert-butyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene?
2-acetyl-3-hydroxycyclohex-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum(2+);4,6,21,23-tetratert-butyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene has a molecular weight of 3372.10 g/mol, XLogP of 38.84, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-hydroxycyclohex-2-en-1-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;2-(3-phenylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;6-phenylphenanthridine;2-phenyl-3-phenylquinoxaline;platinum(2+);4,6,21,23-tetratert-butyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene is sourced from PubChem (CID 157107003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).