CID 176583832

C57H56IrN2O-2 — CID 176583832

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccc(C(C)(C)C)cc54)cc23)cc1-c1c(C(C)C)cccc1C(C)C.[Ir]
InChIInChI=1S/C42H40NO.C15H16N.Ir/c1-24(2)30-11-9-12-31(25(3)4)40(30)34-21-38(43-23-26(34)5)33-14-10-13-32-37-19-28-16-15-27-17-18-29(42(6,7)8)20-35(27)36(28)22-39(37)44-41(32)33;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h9-13,15-25H,1-8H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyFSVPDMADRVLODE-YLSPSJLGSA-N
MW980.32 g/mol
LogP16.12
Rot. Bonds6

About CID 176583832

CID 176583832 (PubChem CID 176583832) has the molecular formula C57H56IrN2O-2 and a molecular weight of 980.32 g/mol.

Molecular Properties

Compound NameCID 176583832
PubChem CID176583832
Molecular FormulaC57H56IrN2O-2
Molecular Weight980.32 g/mol
Exact Mass980.42
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccc(C(C)(C)C)cc54)cc23)cc1-c1c(C(C)C)cccc1C(C)C.[Ir]
InChIInChI=1S/C42H40NO.C15H16N.Ir/c1-24(2)30-11-9-12-31(25(3)4)40(30)34-21-38(43-23-26(34)5)33-14-10-13-32-37-19-28-16-15-27-17-18-29(42(6,7)8)20-35(27)36(28)22-39(37)44-41(32)33;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h9-13,15-25H,1-8H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;
InChIKeyFSVPDMADRVLODE-YLSPSJLGSA-N
XLogP16.12
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.32
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 176583983
CID 176583983
CID 176583730
CID 176583730
CID 176583936
CID 176583936
CID 176583782
CID 176583782
CID 176817330
CID 176817330
CID 176817338
CID 176817338
4-tert-butyl-2-phenylpyridine;6-[4-[4-(3-deuterio-6-silaspiro[5.5]undecan-3-yl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 176802701
CID 172534973
CID 172534973
CID 176624392
CID 176624392
CID 176623932
CID 176623932
4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium
CID 176851564
CID 169040331
CID 169040331

Frequently Asked Questions

What is the IUPAC name of CID 176583832?
The IUPAC name of CID 176583832 (CID 176583832) is not available.
What is the SMILES notation for CID 176583832?
The canonical SMILES for CID 176583832 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccc(C(C)(C)C)cc54)cc23)cc1-c1c(C(C)C)cccc1C(C)C.[Ir].
What is the InChIKey of CID 176583832?
The InChIKey is FSVPDMADRVLODE-YLSPSJLGSA-N. The full InChI is InChI=1S/C42H40NO.C15H16N.Ir/c1-24(2)30-11-9-12-31(25(3)4)40(30)34-21-38(43-23-26(34)5)33-14-10-13-32-37-19-28-16-15-27-17-18-29(42(6,7)8)20-35(27)36(28)22-39(37)44-41(32)33;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h9-13,15-25H,1-8H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;;.
What are the key properties of CID 176583832?
CID 176583832 has a molecular weight of 980.32 g/mol, XLogP of 16.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176583832 is sourced from PubChem (CID 176583832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).