5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium

C52H60IrNO2S- — CID 170678377

IUPAC5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium
SMILESCC(C)(C)c1cc(-c2nccc3cc4sc5c6c(ccc5c4cc23)C(C)(C)CCC6(C)C)[c-]c2ccccc12.O=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C37H36NS.C15H24O2.Ir/c1-35(2,3)30-19-24(18-22-10-8-9-11-25(22)30)33-27-21-28-26-12-13-29-32(37(6,7)16-15-36(29,4)5)34(26)39-31(28)20-23(27)14-17-38-33;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h8-14,17,19-21H,15-16H2,1-7H3;11-13,16H,1-10H2;/q-1;;/b;14-11-;
InChIKeyCTFBFUAOZZLMHS-CKWHXWLXSA-N
MW955.34 g/mol
LogP15.03
Rot. Bonds4

About 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium

5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium (PubChem CID 170678377) has the molecular formula C52H60IrNO2S- and a molecular weight of 955.34 g/mol. Its IUPAC name is 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium.

Molecular Properties

Compound Name5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium
PubChem CID170678377
Molecular FormulaC52H60IrNO2S-
Molecular Weight955.34 g/mol
Exact Mass955.40
IUPAC Name5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium
SMILESCC(C)(C)c1cc(-c2nccc3cc4sc5c6c(ccc5c4cc23)C(C)(C)CCC6(C)C)[c-]c2ccccc12.O=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C37H36NS.C15H24O2.Ir/c1-35(2,3)30-19-24(18-22-10-8-9-11-25(22)30)33-27-21-28-26-12-13-29-32(37(6,7)16-15-36(29,4)5)34(26)39-31(28)20-23(27)14-17-38-33;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h8-14,17,19-21H,15-16H2,1-7H3;11-13,16H,1-10H2;/q-1;;/b;14-11-;
InChIKeyCTFBFUAOZZLMHS-CKWHXWLXSA-N
XLogP15.03
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.34
LogP ≤ 515.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium
CID 170678382
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;iridium
CID 170678917
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 170679295
5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 170678296
18-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,5,8,8-tetramethyl-12-thia-17-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14(19),15,17,20-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 170678288
5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-cyclohexylimino-2,6-dimethylhept-3-en-3-ol;iridium
CID 170678497
5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-oxa-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 170678269
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 170679302
15,15,18,18-tetramethyl-5-phenyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene
CID 170678582
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(cyclopentylmethyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 156665195
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-3,3,6,6-tetramethyl-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene;(Z)-6-hydroxy-2,3,7,8-tetramethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 170678902
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,4,7,7-tetramethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene;[(Z)-3,7-diethyl-6-propan-2-yliminonon-4-en-4-yl]-propan-2-ylazanide;iridium
CID 170678646

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium?
The IUPAC name of 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium (CID 170678377) is 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium.
What is the SMILES notation for 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium?
The canonical SMILES for 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium is CC(C)(C)c1cc(-c2nccc3cc4sc5c6c(ccc5c4cc23)C(C)(C)CCC6(C)C)[c-]c2ccccc12.O=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Ir].
What is the InChIKey of 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium?
The InChIKey is CTFBFUAOZZLMHS-CKWHXWLXSA-N. The full InChI is InChI=1S/C37H36NS.C15H24O2.Ir/c1-35(2,3)30-19-24(18-22-10-8-9-11-25(22)30)33-27-21-28-26-12-13-29-32(37(6,7)16-15-36(29,4)5)34(26)39-31(28)20-23(27)14-17-38-33;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h8-14,17,19-21H,15-16H2,1-7H3;11-13,16H,1-10H2;/q-1;;/b;14-11-;.
What are the key properties of 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium?
5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium has a molecular weight of 955.34 g/mol, XLogP of 15.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-15,15,18,18-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),20-octaene;(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium is sourced from PubChem (CID 170678377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).