CID 176880931

C41H28IrN2O-2 — CID 176880931

IUPAC—
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir].[c-]1c2c(cc3ccccc13)Oc1cc3c4ccccc4ccc3c3ccnc-2c13
InChIInChI=1S/C27H14NO.C14H14N.Ir/c1-2-7-18-14-24-23(13-17(18)6-1)27-26-21(11-12-28-27)20-10-9-16-5-3-4-8-19(16)22(20)15-25(26)29-24;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-12,14-15H;4-6,8-9H,1-3H3;/q2*-1;
InChIKeyDOYFUOCNOZLRMC-UHFFFAOYSA-N
MW756.91 g/mol
LogP10.74
Rot. Bonds1

About CID 176880931

CID 176880931 (PubChem CID 176880931) has the molecular formula C41H28IrN2O-2 and a molecular weight of 756.91 g/mol.

Molecular Properties

Compound NameCID 176880931
PubChem CID176880931
Molecular FormulaC41H28IrN2O-2
Molecular Weight756.91 g/mol
Exact Mass757.18
IUPAC Name—
SMILESCc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir].[c-]1c2c(cc3ccccc13)Oc1cc3c4ccccc4ccc3c3ccnc-2c13
InChIInChI=1S/C27H14NO.C14H14N.Ir/c1-2-7-18-14-24-23(13-17(18)6-1)27-26-21(11-12-28-27)20-10-9-16-5-3-4-8-19(16)22(20)15-25(26)29-24;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-12,14-15H;4-6,8-9H,1-3H3;/q2*-1;
InChIKeyDOYFUOCNOZLRMC-UHFFFAOYSA-N
XLogP10.74
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.91
LogP ≤ 510.74
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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Frequently Asked Questions

What is the IUPAC name of CID 176880931?
The IUPAC name of CID 176880931 (CID 176880931) is not available.
What is the SMILES notation for CID 176880931?
The canonical SMILES for CID 176880931 is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir].[c-]1c2c(cc3ccccc13)Oc1cc3c4ccccc4ccc3c3ccnc-2c13.
What is the InChIKey of CID 176880931?
The InChIKey is DOYFUOCNOZLRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14NO.C14H14N.Ir/c1-2-7-18-14-24-23(13-17(18)6-1)27-26-21(11-12-28-27)20-10-9-16-5-3-4-8-19(16)22(20)15-25(26)29-24;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h1-12,14-15H;4-6,8-9H,1-3H3;/q2*-1;.
What are the key properties of CID 176880931?
CID 176880931 has a molecular weight of 756.91 g/mol, XLogP of 10.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176880931 is sourced from PubChem (CID 176880931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).