CID 59358297

C36H21IrN4S- — CID 59358297

IUPAC—
SMILES[Ir].[c-]1cccc2c3cscc3c3c(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccn5)c4)cnn3c12
InChIInChI=1S/C36H21N4S.Ir/c1-3-12-32-26(10-1)28-19-24(15-16-33(28)39(32)35-14-5-6-17-37-35)23-8-7-9-25(18-23)29-20-38-40-34-13-4-2-11-27(34)30-21-41-22-31(30)36(29)40;/h1-12,14-22H;/q-1;
InChIKeyZAXKGQKJKKYZOW-UHFFFAOYSA-N
MW733.88 g/mol
LogP9.33
Rot. Bonds3

About CID 59358297

CID 59358297 (PubChem CID 59358297) has the molecular formula C36H21IrN4S- and a molecular weight of 733.88 g/mol.

Molecular Properties

Compound NameCID 59358297
PubChem CID59358297
Molecular FormulaC36H21IrN4S-
Molecular Weight733.88 g/mol
Exact Mass734.11
IUPAC Name—
SMILES[Ir].[c-]1cccc2c3cscc3c3c(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccn5)c4)cnn3c12
InChIInChI=1S/C36H21N4S.Ir/c1-3-12-32-26(10-1)28-19-24(15-16-33(28)39(32)35-14-5-6-17-37-35)23-8-7-9-25(18-23)29-20-38-40-34-13-4-2-11-27(34)30-21-41-22-31(30)36(29)40;/h1-12,14-22H;/q-1;
InChIKeyZAXKGQKJKKYZOW-UHFFFAOYSA-N
XLogP9.33
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.88
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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N-methyl-6-(1-methylindazol-6-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 44968187
N-methyl-6-(2-methylindazol-6-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 44968188
6-[3-(4-Fluorophenyl)-1-tritylpyrazol-4-yl]-4-thiophen-2-ylquinazoline
CID 22032477
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(2-piperidin-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine
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6-[1-[Cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline
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CID 90195086
2-[6-[(3R)-3-fluoropyrrolidin-1-yl]-3-pyridinyl]-5-(1-methylpyrazol-4-yl)thieno[3,2-b]pyridine
CID 137538224
platinum(2+);2-pyrazol-1-yl-9-[9-[4-(trifluoromethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]-1H-carbazol-1-ide
CID 140742601
6-[1-[5-(1-Benzothiophen-3-yl)triazolo[4,5-b]pyrazin-3-yl]ethyl]-5,7-difluoro-3-(1-methylpyrazol-4-yl)quinoline
CID 141456413
N-[1-[7-fluoro-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-2H-indazol-3-yl]ethenyl]-3-methyl-4-thiophen-3-ylpyridin-2-amine
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Frequently Asked Questions

What is the IUPAC name of CID 59358297?
The IUPAC name of CID 59358297 (CID 59358297) is not available.
What is the SMILES notation for CID 59358297?
The canonical SMILES for CID 59358297 is [Ir].[c-]1cccc2c3cscc3c3c(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccn5)c4)cnn3c12.
What is the InChIKey of CID 59358297?
The InChIKey is ZAXKGQKJKKYZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N4S.Ir/c1-3-12-32-26(10-1)28-19-24(15-16-33(28)39(32)35-14-5-6-17-37-35)23-8-7-9-25(18-23)29-20-38-40-34-13-4-2-11-27(34)30-21-41-22-31(30)36(29)40;/h1-12,14-22H;/q-1;.
What are the key properties of CID 59358297?
CID 59358297 has a molecular weight of 733.88 g/mol, XLogP of 9.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358297 is sourced from PubChem (CID 59358297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).