4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

C38H42F3IrN2O2S- — CID 155760303

IUPAC4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
SMILESCC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.[Ir]
InChIInChI=1S/C21H10F3N2S.C17H32O2.Ir/c22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h1-9,11H;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;
InChIKeyBNIDVHKULAHQRH-XQKBYGRFSA-N
MW840.04 g/mol
LogP11.33
Rot. Bonds8

About 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium (PubChem CID 155760303) has the molecular formula C38H42F3IrN2O2S- and a molecular weight of 840.04 g/mol. Its IUPAC name is 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.

Molecular Properties

Compound Name4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
PubChem CID155760303
Molecular FormulaC38H42F3IrN2O2S-
Molecular Weight840.04 g/mol
Exact Mass840.26
IUPAC Name4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
SMILESCC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.[Ir]
InChIInChI=1S/C21H10F3N2S.C17H32O2.Ir/c22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h1-9,11H;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;
InChIKeyBNIDVHKULAHQRH-XQKBYGRFSA-N
XLogP11.33
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.04
LogP ≤ 511.33
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_2', 'substructure': 'N/A'}

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Related Compounds

CID 153466597
CID 153466597
4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760213
4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760214
4-(3H-1-benzothiophen-3-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760216
4-(4-tert-butyl-1H-anthracen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760243
4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 155760245
4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155760252
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760261
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760277
4-(3H-1-benzothiophen-3-id-2-yl)-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760288
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-7,10-bis(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760294
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-fluoro-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760312

Frequently Asked Questions

What is the IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
The IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium (CID 155760303) is 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.
What is the SMILES notation for 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
The canonical SMILES for 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is CC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.[Ir].
What is the InChIKey of 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
The InChIKey is BNIDVHKULAHQRH-XQKBYGRFSA-N. The full InChI is InChI=1S/C21H10F3N2S.C17H32O2.Ir/c22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h1-9,11H;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;.
What are the key properties of 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?
4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium has a molecular weight of 840.04 g/mol, XLogP of 11.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is sourced from PubChem (CID 155760303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).