1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C48H64IrNO2S- — CID 172542945

IUPAC1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)C(c1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12)(C(C)C)C(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C35H40NS.C13H24O2.Ir/c1-21(2)35(22(3)4,23(5)6)26-14-15-28-29-16-17-36-32(33(29)37-31(28)20-26)25-18-24-12-10-11-13-27(24)30(19-25)34(7,8)9;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h10-17,19-23H,1-9H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGMOATTREJULJJW-DZTQYQPZSA-N
MW911.33 g/mol
LogP14.44
Rot. Bonds12

About 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 172542945) has the molecular formula C48H64IrNO2S- and a molecular weight of 911.33 g/mol. Its IUPAC name is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

Compound Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
PubChem CID172542945
Molecular FormulaC48H64IrNO2S-
Molecular Weight911.33 g/mol
Exact Mass911.43
IUPAC Name1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
SMILESCC(C)C(c1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12)(C(C)C)C(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C35H40NS.C13H24O2.Ir/c1-21(2)35(22(3)4,23(5)6)26-14-15-28-29-16-17-36-32(33(29)37-31(28)20-26)25-18-24-12-10-11-13-27(24)30(19-25)34(7,8)9;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h10-17,19-23H,1-9H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyGMOATTREJULJJW-DZTQYQPZSA-N
XLogP14.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.33
LogP ≤ 514.44
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

1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599318
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(4-tert-butylphenyl)-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703159
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-tri(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 172542911
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(trifluoromethyl)-[1]benzothiolo[3,2-h]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177073434
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-(4-tert-butylphenyl)-dimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660518
14-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-phenyl-16-thia-13-azatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),7,10(15),11,13-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 162503693
[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-phenyl-di(propan-2-yl)silane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170660336
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-fluoro-7-[2,4,6-tri(propan-2-yl)phenyl]-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168736768
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170545617
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-thia-3,14-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12(17),13,15-heptaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171581404
[1-(4-tert-butyl-6-methyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridin-7-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171746657
18-tert-butyl-5-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-thia-6,17-diazapentacyclo[10.6.1.02,10.04,9.016,19]nonadeca-1(19),2(10),4(9),5,7,11,13,15,17-nonaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176749041

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The IUPAC name of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 172542945) is 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.
What is the SMILES notation for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The canonical SMILES for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)C(c1ccc2c(c1)sc1c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12)(C(C)C)C(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
The InChIKey is GMOATTREJULJJW-DZTQYQPZSA-N. The full InChI is InChI=1S/C35H40NS.C13H24O2.Ir/c1-21(2)35(22(3)4,23(5)6)26-14-15-28-29-16-17-36-32(33(29)37-31(28)20-26)25-18-24-12-10-11-13-27(24)30(19-25)34(7,8)9;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h10-17,19-23H,1-9H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 911.33 g/mol, XLogP of 14.44, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 172542945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).