CID 164803355

C40H23IrN3S-2 — CID 164803355

IUPAC—
SMILES[Ir].[c-]1cc2c(cc1-c1ccccn1)c1cccc3c4ccc5sc6ccccc6c5c4n2c13.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C29H15N2S.C11H8N.Ir/c1-2-10-25-21(6-1)27-26(32-25)14-12-20-18-7-5-8-19-22-16-17(23-9-3-4-15-30-23)11-13-24(22)31(28(18)19)29(20)27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-10,12-16H;1-6,8-9H;/q2*-1;
InChIKeyBUMLJJNTYDSDAH-UHFFFAOYSA-N
MW769.93 g/mol
LogP10.61
Rot. Bonds2

About CID 164803355

CID 164803355 (PubChem CID 164803355) has the molecular formula C40H23IrN3S-2 and a molecular weight of 769.93 g/mol.

Molecular Properties

Compound NameCID 164803355
PubChem CID164803355
Molecular FormulaC40H23IrN3S-2
Molecular Weight769.93 g/mol
Exact Mass770.13
IUPAC Name—
SMILES[Ir].[c-]1cc2c(cc1-c1ccccn1)c1cccc3c4ccc5sc6ccccc6c5c4n2c13.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C29H15N2S.C11H8N.Ir/c1-2-10-25-21(6-1)27-26(32-25)14-12-20-18-7-5-8-19-22-16-17(23-9-3-4-15-30-23)11-13-24(22)31(28(18)19)29(20)27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-10,12-16H;1-6,8-9H;/q2*-1;
InChIKeyBUMLJJNTYDSDAH-UHFFFAOYSA-N
XLogP10.61
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.93
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 164803221
CID 164803221
CID 164803437
CID 164803437
CID 164803445
CID 164803445
CID 164803154
CID 164803154
4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-12-yl)-2-phenylpyridine;iridium
CID 164802750
CID 164803260
CID 164803260
CID 168766465
CID 168766465
iridium(3+);9-(2-methylpropyl)-3-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500152
4-(10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium
CID 164802773
iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine
CID 167354332
iridium;tris(2-phenylpyridine)
CID 23386734
CID 164795877
CID 164795877

Frequently Asked Questions

What is the IUPAC name of CID 164803355?
The IUPAC name of CID 164803355 (CID 164803355) is not available.
What is the SMILES notation for CID 164803355?
The canonical SMILES for CID 164803355 is [Ir].[c-]1cc2c(cc1-c1ccccn1)c1cccc3c4ccc5sc6ccccc6c5c4n2c13.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 164803355?
The InChIKey is BUMLJJNTYDSDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15N2S.C11H8N.Ir/c1-2-10-25-21(6-1)27-26(32-25)14-12-20-18-7-5-8-19-22-16-17(23-9-3-4-15-30-23)11-13-24(22)31(28(18)19)29(20)27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-10,12-16H;1-6,8-9H;/q2*-1;.
What are the key properties of CID 164803355?
CID 164803355 has a molecular weight of 769.93 g/mol, XLogP of 10.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164803355 is sourced from PubChem (CID 164803355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).