CID 176881036

C42H42IrNO2S- — CID 176881036

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc2ccc3c4ccnc5c4c(cc3c2cc1C)Sc1cc2ccccc2[c-]c1-5.[Ir]
InChIInChI=1S/C29H18NS.C13H24O2.Ir/c1-16-11-20-7-8-21-22-9-10-30-29-25-13-18-5-3-4-6-19(18)14-26(25)31-27(28(22)29)15-24(21)23(20)12-17(16)2;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-12,14-15H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyTVLZOCIRMKJOHA-DZTQYQPZSA-N
MW817.09 g/mol
LogP12.11
Rot. Bonds7

About CID 176881036

CID 176881036 (PubChem CID 176881036) has the molecular formula C42H42IrNO2S- and a molecular weight of 817.09 g/mol.

Molecular Properties

Compound NameCID 176881036
PubChem CID176881036
Molecular FormulaC42H42IrNO2S-
Molecular Weight817.09 g/mol
Exact Mass817.26
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc2ccc3c4ccnc5c4c(cc3c2cc1C)Sc1cc2ccccc2[c-]c1-5.[Ir]
InChIInChI=1S/C29H18NS.C13H24O2.Ir/c1-16-11-20-7-8-21-22-9-10-30-29-25-13-18-5-3-4-6-19(18)14-26(25)31-27(28(22)29)15-24(21)23(20)12-17(16)2;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-12,14-15H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyTVLZOCIRMKJOHA-DZTQYQPZSA-N
XLogP12.11
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.09
LogP ≤ 512.11
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 176881043
CID 176881043
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006
CID 176881118
CID 176881118
CID 165170297
CID 165170297
CID 176881067
CID 176881067
CID 177109323
CID 177109323
CID 176880998
CID 176880998
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3,3,6,6,9-pentamethyl-15-(1H-naphthalen-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170679308
CID 170659204
CID 170659204
CID 177120102
CID 177120102
CID 177120079
CID 177120079
CID 176607128
CID 176607128

Frequently Asked Questions

What is the IUPAC name of CID 176881036?
The IUPAC name of CID 176881036 (CID 176881036) is not available.
What is the SMILES notation for CID 176881036?
The canonical SMILES for CID 176881036 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc2ccc3c4ccnc5c4c(cc3c2cc1C)Sc1cc2ccccc2[c-]c1-5.[Ir].
What is the InChIKey of CID 176881036?
The InChIKey is TVLZOCIRMKJOHA-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H18NS.C13H24O2.Ir/c1-16-11-20-7-8-21-22-9-10-30-29-25-13-18-5-3-4-6-19(18)14-26(25)31-27(28(22)29)15-24(21)23(20)12-17(16)2;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-12,14-15H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 176881036?
CID 176881036 has a molecular weight of 817.09 g/mol, XLogP of 12.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176881036 is sourced from PubChem (CID 176881036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).