(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile

C45H43IrN2O2S- — CID 171734699

IUPAC(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.N#Cc1ccc2c(c1)sc1cc3c(ccc4c(-c5[c-]cc6ccccc6c5)nccc43)cc12.[Ir]
InChIInChI=1S/C30H15N2S.C15H28O2.Ir/c31-17-18-5-9-24-27-15-21-8-10-25-23(26(21)16-29(27)33-28(24)13-18)11-12-32-30(25)22-7-6-19-3-1-2-4-20(19)14-22;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-6,8-16H;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyMTXIWZGOVCRQKP-SWPBDETKSA-N
MW868.14 g/mol
LogP12.90
Rot. Bonds8

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile (PubChem CID 171734699) has the molecular formula C45H43IrN2O2S- and a molecular weight of 868.14 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile
PubChem CID171734699
Molecular FormulaC45H43IrN2O2S-
Molecular Weight868.14 g/mol
Exact Mass868.27
IUPAC Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.N#Cc1ccc2c(c1)sc1cc3c(ccc4c(-c5[c-]cc6ccccc6c5)nccc43)cc12.[Ir]
InChIInChI=1S/C30H15N2S.C15H28O2.Ir/c31-17-18-5-9-24-27-15-21-8-10-25-23(26(21)16-29(27)33-28(24)13-18)11-12-32-30(25)22-7-6-19-3-1-2-4-20(19)14-22;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-6,8-16H;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyMTXIWZGOVCRQKP-SWPBDETKSA-N
XLogP12.90
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.14
LogP ≤ 512.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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_3', 'substructure': 'N/A'}

Analyze (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile with MolForge

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Related Compounds

(3-benzo[f]isoquinolin-4-yl-4H-naphthalen-4-id-1-yl)-trimethylgermane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162482642
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;8-(7-fluorobenzo[f]isoquinolin-4-yl)-6-propan-2-yl-9H-phenanthridin-9-ide;iridium
CID 167320653
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;iridium
CID 153474940
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;14,17,17-trimethyl-12-(3H-naphthalen-3-id-2-yl)-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 168816202
7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 164702989
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane
CID 162482625
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;iridium;2-phenylpyridine
CID 155620592
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline);iridium
CID 171052110
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-4-(6-methyl-5-pentan-3-yl-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline
CID 162482637
bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[1-(3,5-dimethylbenzene-6-id-1-yl)-[1]benzothiolo[2,3-c]pyridin-7-yl]-trimethylsilane;iridium
CID 166018618
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599323

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile (CID 171734699) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.N#Cc1ccc2c(c1)sc1cc3c(ccc4c(-c5[c-]cc6ccccc6c5)nccc43)cc12.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile?
The InChIKey is MTXIWZGOVCRQKP-SWPBDETKSA-N. The full InChI is InChI=1S/C30H15N2S.C15H28O2.Ir/c31-17-18-5-9-24-27-15-21-8-10-25-23(26(21)16-29(27)33-28(24)13-18)11-12-32-30(25)22-7-6-19-3-1-2-4-20(19)14-22;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h1-6,8-16H;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile?
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile has a molecular weight of 868.14 g/mol, XLogP of 12.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;18-(3H-naphthalen-3-id-2-yl)-10-thia-17-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene-7-carbonitrile is sourced from PubChem (CID 171734699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).