CID 171461717

C60H51IrN3O-2 — CID 171461717

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.[Ir]
InChIInChI=1S/C45H35N2O.C15H16N.Ir/c1-27(2)36-24-32(29-13-6-5-7-14-29)25-37(28(3)4)43(36)47-41-20-11-10-19-40(41)46-45(47)35-18-12-17-34-39-23-31-22-21-30-15-8-9-16-33(30)38(31)26-42(39)48-44(34)35;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h5-17,19-28H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyPLUTXWDSBKXIHN-UHFFFAOYSA-N
MW1022.30 g/mol
LogP16.46
Rot. Bonds6

About CID 171461717

CID 171461717 (PubChem CID 171461717) has the molecular formula C60H51IrN3O-2 and a molecular weight of 1022.30 g/mol.

Molecular Properties

Compound NameCID 171461717
PubChem CID171461717
Molecular FormulaC60H51IrN3O-2
Molecular Weight1022.30 g/mol
Exact Mass1022.37
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.[Ir]
InChIInChI=1S/C45H35N2O.C15H16N.Ir/c1-27(2)36-24-32(29-13-6-5-7-14-29)25-37(28(3)4)43(36)47-41-20-11-10-19-40(41)46-45(47)35-18-12-17-34-39-23-31-22-21-30-15-8-9-16-33(30)38(31)26-42(39)48-44(34)35;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h5-17,19-28H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyPLUTXWDSBKXIHN-UHFFFAOYSA-N
XLogP16.46
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.30
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 176624392
CID 176624392
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-f][1,3]benzoxazol-7-ide;4-tert-butyl-2-phenylpyridine;iridium
CID 176752075
CID 176817338
CID 176817338
CID 177264559
CID 177264559
CID 171461750
CID 171461750
CID 176624390
CID 176624390
CID 176617804
CID 176617804
CID 171461706
CID 171461706
CID 176624428
CID 176624428
4-tert-butyl-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176583831
CID 156659672
CID 156659672
CID 176817330
CID 176817330

Frequently Asked Questions

What is the IUPAC name of CID 171461717?
The IUPAC name of CID 171461717 (CID 171461717) is not available.
What is the SMILES notation for CID 171461717?
The canonical SMILES for CID 171461717 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.[Ir].
What is the InChIKey of CID 171461717?
The InChIKey is PLUTXWDSBKXIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N2O.C15H16N.Ir/c1-27(2)36-24-32(29-13-6-5-7-14-29)25-37(28(3)4)43(36)47-41-20-11-10-19-40(41)46-45(47)35-18-12-17-34-39-23-31-22-21-30-15-8-9-16-33(30)38(31)26-42(39)48-44(34)35;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h5-17,19-28H,1-4H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 171461717?
CID 171461717 has a molecular weight of 1022.30 g/mol, XLogP of 16.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171461717 is sourced from PubChem (CID 171461717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).