CID 177102476

C69H67IrN3O-2 — CID 177102476

IUPAC—
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC(C)c1cc(-c2ccc3c(c2)C(C)(C)CCCC3(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.[Ir]
InChIInChI=1S/C54H51N2O.C15H16N.Ir/c1-32(2)41-28-37(35-23-24-45-46(30-35)54(7,8)26-14-25-53(45,5)6)29-42(33(3)4)50(41)56-48-20-12-11-19-47(48)55-52(56)40-18-13-17-39-44-27-36-22-21-34-15-9-10-16-38(34)43(36)31-49(44)57-51(39)40;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h9-13,15-17,19-24,27-33H,14,25-26H2,1-8H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyHQIOBUMBFSTXRX-UHFFFAOYSA-N
MW1146.53 g/mol
LogP19.20
Rot. Bonds6

About CID 177102476

CID 177102476 (PubChem CID 177102476) has the molecular formula C69H67IrN3O-2 and a molecular weight of 1146.53 g/mol.

Molecular Properties

Compound NameCID 177102476
PubChem CID177102476
Molecular FormulaC69H67IrN3O-2
Molecular Weight1146.53 g/mol
Exact Mass1146.49
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC(C)c1cc(-c2ccc3c(c2)C(C)(C)CCCC3(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.[Ir]
InChIInChI=1S/C54H51N2O.C15H16N.Ir/c1-32(2)41-28-37(35-23-24-45-46(30-35)54(7,8)26-14-25-53(45,5)6)29-42(33(3)4)50(41)56-48-20-12-11-19-47(48)55-52(56)40-18-13-17-39-44-27-36-22-21-34-15-9-10-16-38(34)43(36)31-49(44)57-51(39)40;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h9-13,15-17,19-24,27-33H,14,25-26H2,1-8H3;4-7,9-11H,1-3H3;/q2*-1;
InChIKeyHQIOBUMBFSTXRX-UHFFFAOYSA-N
XLogP19.20
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001146.53
LogP ≤ 519.20
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 177102451
CID 177102451
CID 171461717
CID 171461717
CID 171461561
CID 171461561
CID 172542951
CID 172542951
CID 171461615
CID 171461615
CID 176823381
CID 176823381
CID 171461647
CID 171461647
CID 156659672
CID 156659672
5-tert-butyl-2-phenylpyridine;3-(3,5-dicyclopentylphenyl)-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium
CID 176645844
5-tert-butyl-2-phenylpyridine;1-[4-[4-(1,1-dimethylsilinan-4-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 176802793
CID 171461742
CID 171461742
CID 156658638
CID 156658638

Frequently Asked Questions

What is the IUPAC name of CID 177102476?
The IUPAC name of CID 177102476 (CID 177102476) is not available.
What is the SMILES notation for CID 177102476?
The canonical SMILES for CID 177102476 is CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.CC(C)c1cc(-c2ccc3c(c2)C(C)(C)CCCC3(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.[Ir].
What is the InChIKey of CID 177102476?
The InChIKey is HQIOBUMBFSTXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51N2O.C15H16N.Ir/c1-32(2)41-28-37(35-23-24-45-46(30-35)54(7,8)26-14-25-53(45,5)6)29-42(33(3)4)50(41)56-48-20-12-11-19-47(48)55-52(56)40-18-13-17-39-44-27-36-22-21-34-15-9-10-16-38(34)43(36)31-49(44)57-51(39)40;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h9-13,15-17,19-24,27-33H,14,25-26H2,1-8H3;4-7,9-11H,1-3H3;/q2*-1;.
What are the key properties of CID 177102476?
CID 177102476 has a molecular weight of 1146.53 g/mol, XLogP of 19.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177102476 is sourced from PubChem (CID 177102476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).