CID 176817504

C60H49IrN5O2-2 — CID 176817504

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(nc23)oc2ccccc24)nc2ccc3ccccc3c21.[Ir]
InChIInChI=1S/C46H34N3O2.C14H15N2.Ir/c1-26(2)35-23-30(28-13-6-5-7-14-28)24-36(27(3)4)42(35)49-43-31-16-9-8-15-29(31)21-22-38(43)47-45(49)34-19-12-18-33-41-40(50-44(33)34)25-37-32-17-10-11-20-39(32)51-46(37)48-41;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h5-18,20-27H,1-4H3;4-7,9-10H,1-3H3;/q2*-1;
InChIKeyCFQKOAFVXTWWLS-UHFFFAOYSA-N
MW1064.30 g/mol
LogP15.99
Rot. Bonds6

About CID 176817504

CID 176817504 (PubChem CID 176817504) has the molecular formula C60H49IrN5O2-2 and a molecular weight of 1064.30 g/mol.

Molecular Properties

Compound NameCID 176817504
PubChem CID176817504
Molecular FormulaC60H49IrN5O2-2
Molecular Weight1064.30 g/mol
Exact Mass1064.35
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)n1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(nc23)oc2ccccc24)nc2ccc3ccccc3c21.[Ir]
InChIInChI=1S/C46H34N3O2.C14H15N2.Ir/c1-26(2)35-23-30(28-13-6-5-7-14-28)24-36(27(3)4)42(35)49-43-31-16-9-8-15-29(31)21-22-38(43)47-45(49)34-19-12-18-33-41-40(50-44(33)34)25-37-32-17-10-11-20-39(32)51-46(37)48-41;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h5-18,20-27H,1-4H3;4-7,9-10H,1-3H3;/q2*-1;
InChIKeyCFQKOAFVXTWWLS-UHFFFAOYSA-N
XLogP15.99
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.30
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 176817504 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 177303221
CID 177303221
CID 176624428
CID 176624428
CID 176624397
CID 176624397
CID 176823573
CID 176823573
CID 177270857
CID 177270857
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
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-f][1,3]benzoxazol-7-ide;5-(4-tert-butylpyrimidin-2-yl)-2-(trideuteriomethyl)-4H-pyrimidin-4-ide;iridium
CID 176652018
CID 176823042
CID 176823042
2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156657889
CID 176817408
CID 176817408
CID 171461717
CID 171461717
5-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 164824626

Frequently Asked Questions

What is the IUPAC name of CID 176817504?
The IUPAC name of CID 176817504 (CID 176817504) is not available.
What is the SMILES notation for CID 176817504?
The canonical SMILES for CID 176817504 is CC(C)(C)c1ccnc(-c2[c-]cccc2)n1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(nc23)oc2ccccc24)nc2ccc3ccccc3c21.[Ir].
What is the InChIKey of CID 176817504?
The InChIKey is CFQKOAFVXTWWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N3O2.C14H15N2.Ir/c1-26(2)35-23-30(28-13-6-5-7-14-28)24-36(27(3)4)42(35)49-43-31-16-9-8-15-29(31)21-22-38(43)47-45(49)34-19-12-18-33-41-40(50-44(33)34)25-37-32-17-10-11-20-39(32)51-46(37)48-41;1-14(2,3)12-9-10-15-13(16-12)11-7-5-4-6-8-11;/h5-18,20-27H,1-4H3;4-7,9-10H,1-3H3;/q2*-1;.
What are the key properties of CID 176817504?
CID 176817504 has a molecular weight of 1064.30 g/mol, XLogP of 15.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176817504 is sourced from PubChem (CID 176817504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).