1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzene-6-id-1-yl]-6-cyclopentylisoquinoline;1-(3-cyclohexyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C136H143Ir2N4O5S- — CID 159656991

IUPAC1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzene-6-id-1-yl]-6-cyclopentylisoquinoline;1-(3-cyclohexyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESCCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C2CC3CCC2C3)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C2CCCCC2)c1.[Ir].[Ir].c1cc2c3c(c1)ccc[n+]3CO2.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
InChIInChI=1S/C45H27NS.C28H30N.C27H30N.2C13H24O2.C10H8NO.2Ir/c1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;1-18-12-24(27-15-19-6-7-22(27)14-19)17-25(13-18)28-26-9-8-21(20-4-2-3-5-20)16-23(26)10-11-29-28;1-19-15-24(21-7-3-2-4-8-21)18-25(16-19)27-26-12-11-22(20-9-5-6-10-20)17-23(26)13-14-28-27;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;;/h1-27H;8-12,16-17,19-20,22,27H,2-7,14-15H2,1H3;11-15,17-18,20-21H,2-10H2,1H3;2*9-11,14H,5-8H2,1-4H3;1-6H,7H2;;/q;2*-1;;;+1;;
InChIKeyUMKYCZQHSTZSIQ-UHFFFAOYSA-N
MW2330.16 g/mol
LogP37.56
Rot. Bonds23

About 1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzene-6-id-1-yl]-6-cyclopentylisoquinoline;1-(3-cyclohexyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzene-6-id-1-yl]-6-cyclopentylisoquinoline;1-(3-cyclohexyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 159656991) has the molecular formula C136H143Ir2N4O5S- and a molecular weight of 2330.16 g/mol. Its IUPAC name is 1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzene-6-id-1-yl]-6-cyclopentylisoquinoline;1-(3-cyclohexyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzene-6-id-1-yl]-6-cyclopentylisoquinoline;1-(3-cyclohexyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID159656991
Molecular FormulaC136H143Ir2N4O5S-
Molecular Weight2330.16 g/mol
Exact Mass2330.00
IUPAC Name1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzene-6-id-1-yl]-6-cyclopentylisoquinoline;1-(3-cyclohexyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESCCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C2CC3CCC2C3)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C2CCCCC2)c1.[Ir].[Ir].c1cc2c3c(c1)ccc[n+]3CO2.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1
InChIInChI=1S/C45H27NS.C28H30N.C27H30N.2C13H24O2.C10H8NO.2Ir/c1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;1-18-12-24(27-15-19-6-7-22(27)14-19)17-25(13-18)28-26-9-8-21(20-4-2-3-5-20)16-23(26)10-11-29-28;1-19-15-24(21-7-3-2-4-8-21)18-25(16-19)27-26-12-11-22(20-9-5-6-10-20)17-23(26)13-14-28-27;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;;/h1-27H;8-12,16-17,19-20,22,27H,2-7,14-15H2,1H3;11-15,17-18,20-21H,2-10H2,1H3;2*9-11,14H,5-8H2,1-4H3;1-6H,7H2;;/q;2*-1;;;+1;;
InChIKeyUMKYCZQHSTZSIQ-UHFFFAOYSA-N
XLogP37.56
TPSA126.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002330.16
LogP ≤ 537.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzene-6-id-1-yl]-6-cyclopentylisoquinoline;1-(3-cyclohexyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene with MolForge

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Related Compounds

2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)pyridine;2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 157618272
4-(3-Tert-butyl-5-methylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);4-(3,5-dimethylbenzene-6-id-1-yl)-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 159233482
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;1-phenyl-2H-naphthalen-2-ide;2-phenylquinoline;platinum
CID 157323567
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);3,7,8,12,13,17,18-heptaethyl-2-methyl-1,20-dihydroporphyrin;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);7-methyl-2-phenylquinoline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;1-phenylisoquinoline;2-phenylquinoline;platinum
CID 157611797
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;tris(4-hydroxypent-3-en-2-one);tris(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;1-phenylisoquinoline;platinum
CID 157645442
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);7-methyl-2-phenylquinoline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;1-phenylisoquinoline;2-phenylquinoline;platinum
CID 157647383
2-(3H-1-benzothiophen-3-id-2-yl)-1-methanidylpyridin-1-ium;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2,3,7,8,12,13,18-heptaethyl-17-methyl-1,20-dihydroporphyrin;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);7-methyl-2-phenylquinoline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;1-phenylisoquinoline;2-phenylquinoline;platinum
CID 157796940
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;bis(4-hydroxypent-3-en-2-one);bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;platinum
CID 158025668
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;2-(2H-naphthalen-2-id-1-yl)pyridine;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene;2-phenylquinoline;platinum
CID 158062835
11-Azoniapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene;3,7-diethyl-6-hydroxynon-5-en-4-one;3-(3,5-dimethylbenzene-6-id-1-yl)-5,10-dimethylbenzo[g]isoquinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 158219071
CID 158364520
CID 158364520
lithium;carbanide;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;N-[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-2,4-diphenyl-N-(4-phenylphenyl)aniline;3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 158369677

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzene-6-id-1-yl]-6-cyclopentylisoquinoline;1-(3-cyclohexyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of 1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzene-6-id-1-yl]-6-cyclopentylisoquinoline;1-(3-cyclohexyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 159656991) is 1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzene-6-id-1-yl]-6-cyclopentylisoquinoline;1-(3-cyclohexyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for 1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzene-6-id-1-yl]-6-cyclopentylisoquinoline;1-(3-cyclohexyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for 1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzene-6-id-1-yl]-6-cyclopentylisoquinoline;1-(3-cyclohexyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C2CC3CCC2C3)c1.Cc1[c-]c(-c2nccc3cc(C4CCCC4)ccc23)cc(C2CCCCC2)c1.[Ir].[Ir].c1cc2c3c(c1)ccc[n+]3CO2.c1ccc2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4cc(-c5nccc6c5sc5ccccc56)ccc34)ccc2c1.
What is the InChIKey of 1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzene-6-id-1-yl]-6-cyclopentylisoquinoline;1-(3-cyclohexyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is UMKYCZQHSTZSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27NS.C28H30N.C27H30N.2C13H24O2.C10H8NO.2Ir/c1-3-11-30-25-32(19-17-28(30)9-1)42-36-14-5-6-15-37(36)43(33-20-18-29-10-2-4-12-31(29)26-33)40-27-34(21-22-38(40)42)44-45-39(23-24-46-44)35-13-7-8-16-41(35)47-45;1-18-12-24(27-15-19-6-7-22(27)14-19)17-25(13-18)28-26-9-8-21(20-4-2-3-5-20)16-23(26)10-11-29-28;1-19-15-24(21-7-3-2-4-8-21)18-25(16-19)27-26-12-11-22(20-9-5-6-10-20)17-23(26)13-14-28-27;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;;/h1-27H;8-12,16-17,19-20,22,27H,2-7,14-15H2,1H3;11-15,17-18,20-21H,2-10H2,1H3;2*9-11,14H,5-8H2,1-4H3;1-6H,7H2;;/q;2*-1;;;+1;;.
What are the key properties of 1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzene-6-id-1-yl]-6-cyclopentylisoquinoline;1-(3-cyclohexyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzene-6-id-1-yl]-6-cyclopentylisoquinoline;1-(3-cyclohexyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 2330.16 g/mol, XLogP of 37.56, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bicyclo[2.2.1]heptanyl)-5-methylbenzene-6-id-1-yl]-6-cyclopentylisoquinoline;1-(3-cyclohexyl-5-methylbenzene-6-id-1-yl)-6-cyclopentylisoquinoline;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;bis(iridium);3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 159656991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).