4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium

C30H25IrN2O2S- — CID 59428677

IUPAC4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1nc2ccccc2s1
InChIInChI=1S/C25H17N2S.C5H8O2.Ir/c1-3-9-20(10-4-1)27(21-11-5-2-6-12-21)22-17-15-19(16-18-22)25-26-23-13-7-8-14-24(23)28-25;1-4(6)3-5(2)7;/h1-15,17-18H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUFAVNZZKJCCMJD-LWFKIUJUSA-N
MW669.83 g/mol
LogP8.27
Rot. Bonds5

About 4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium

4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59428677) has the molecular formula C30H25IrN2O2S- and a molecular weight of 669.83 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID59428677
Molecular FormulaC30H25IrN2O2S-
Molecular Weight669.83 g/mol
Exact Mass670.13
IUPAC Name4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1nc2ccccc2s1
InChIInChI=1S/C25H17N2S.C5H8O2.Ir/c1-3-9-20(10-4-1)27(21-11-5-2-6-12-21)22-17-15-19(16-18-22)25-26-23-13-7-8-14-24(23)28-25;1-4(6)3-5(2)7;/h1-15,17-18H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUFAVNZZKJCCMJD-LWFKIUJUSA-N
XLogP8.27
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.83
LogP ≤ 58.27
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'}

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Related Compounds

2-(3,4-dihydro-2H-thiophen-4-id-5-yl)-1,3-benzothiazole;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59227850
(Z)-4-hydroxypent-3-en-2-one;iridium;2-isoquinolin-1-yl-1,3-benzothiazole
CID 59638803
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole
CID 158512288
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-[4-(3-methylquinolin-2-yl)benzene-5-id-1-yl]silane
CID 59022052
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
4-hydroxypent-3-en-2-one;iridium;3-(4-phenylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 152910869
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole
CID 161198840
4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine)
CID 161348863
(Z)-4-hydroxypent-3-en-2-one;iridium;trimethyl-(4-thieno[2,3-c]quinolin-4-ylbenzene-5-id-1-yl)silane
CID 166570405
3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium
CID 160853516
iridium(3+);tris(2-phenyl-1,3-benzothiazole)
CID 58969594

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59428677) is 4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.[Ir].[c-]1cc(N(c2ccccc2)c2ccccc2)ccc1-c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is UFAVNZZKJCCMJD-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H17N2S.C5H8O2.Ir/c1-3-9-20(10-4-1)27(21-11-5-2-6-12-21)22-17-15-19(16-18-22)25-26-23-13-7-8-14-24(23)28-25;1-4(6)3-5(2)7;/h1-15,17-18H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium?
4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 669.83 g/mol, XLogP of 8.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N,N-diphenylbenzene-5-id-1-amine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59428677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).