CID 176624428

C67H60IrN4O-2 — CID 176624428

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccc3ccc(C(C)(C)C)cc3c21.[Ir]
InChIInChI=1S/C53H45N2O.C14H15N2.Ir/c1-31(2)42-27-37(33-14-9-8-10-15-33)28-43(32(3)4)49(42)55-50-45-29-38(53(5,6)7)24-22-35(45)23-25-47(50)54-52(55)41-19-13-18-40-46-26-36-21-20-34-16-11-12-17-39(34)44(36)30-48(46)56-51(40)41;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h8-18,20-32H,1-7H3;4-7,9-10H,1-3H3;/q2*-1;
InChIKeyPZQRRDGEIKIHPR-UHFFFAOYSA-N
MW1129.46 g/mol
LogP18.30
Rot. Bonds6

About CID 176624428

CID 176624428 (PubChem CID 176624428) has the molecular formula C67H60IrN4O-2 and a molecular weight of 1129.46 g/mol.

Molecular Properties

Compound NameCID 176624428
PubChem CID176624428
Molecular FormulaC67H60IrN4O-2
Molecular Weight1129.46 g/mol
Exact Mass1129.44
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccc3ccc(C(C)(C)C)cc3c21.[Ir]
InChIInChI=1S/C53H45N2O.C14H15N2.Ir/c1-31(2)42-27-37(33-14-9-8-10-15-33)28-43(32(3)4)49(42)55-50-45-29-38(53(5,6)7)24-22-35(45)23-25-47(50)54-52(55)41-19-13-18-40-46-26-36-21-20-34-16-11-12-17-39(34)44(36)30-48(46)56-51(40)41;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h8-18,20-32H,1-7H3;4-7,9-10H,1-3H3;/q2*-1;
InChIKeyPZQRRDGEIKIHPR-UHFFFAOYSA-N
XLogP18.30
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.46
LogP ≤ 518.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-9H-[1]benzofuro[2,3-h]quinazolin-9-ide;4-tert-butyl-2-phenylpyridine;iridium
CID 176752028

Frequently Asked Questions

What is the IUPAC name of CID 176624428?
The IUPAC name of CID 176624428 (CID 176624428) is not available.
What is the SMILES notation for CID 176624428?
The canonical SMILES for CID 176624428 is CC(C)(C)c1ccnc(-c2[c-]cccc2)n1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccc3ccc(C(C)(C)C)cc3c21.[Ir].
What is the InChIKey of CID 176624428?
The InChIKey is PZQRRDGEIKIHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45N2O.C14H15N2.Ir/c1-31(2)42-27-37(33-14-9-8-10-15-33)28-43(32(3)4)49(42)55-50-45-29-38(53(5,6)7)24-22-35(45)23-25-47(50)54-52(55)41-19-13-18-40-46-26-36-21-20-34-16-11-12-17-39(34)44(36)30-48(46)56-51(40)41;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h8-18,20-32H,1-7H3;4-7,9-10H,1-3H3;/q2*-1;.
What are the key properties of CID 176624428?
CID 176624428 has a molecular weight of 1129.46 g/mol, XLogP of 18.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176624428 is sourced from PubChem (CID 176624428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).