CID 177102451

C79H75FIrN4O-2 — CID 177102451

IUPAC—
SMILESCC(C)c1cc(-c2ccc3c(c2)C(C)(C)CCCC3(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc(F)cc2)nc2ccccc21.[Ir]
InChIInChI=1S/C54H51N2O.C25H24FN2.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;1-16(2)20-8-7-9-21(17(3)4)24(20)28-23-11-6-5-10-22(23)27-25(28)18-12-14-19(26)15-13-18;/h9-13,15-17,19-24,27-33H,14,25-26H2,1-8H3;5-12,14-17H,1-4H3;/q2*-1;
InChIKeyNNEUZBHKLMRHJB-UHFFFAOYSA-N
MW1307.71 g/mol
LogP22.23
Rot. Bonds9

About CID 177102451

CID 177102451 (PubChem CID 177102451) has the molecular formula C79H75FIrN4O-2 and a molecular weight of 1307.71 g/mol.

Molecular Properties

Compound NameCID 177102451
PubChem CID177102451
Molecular FormulaC79H75FIrN4O-2
Molecular Weight1307.71 g/mol
Exact Mass1307.56
IUPAC Name—
SMILESCC(C)c1cc(-c2ccc3c(c2)C(C)(C)CCCC3(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc(F)cc2)nc2ccccc21.[Ir]
InChIInChI=1S/C54H51N2O.C25H24FN2.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;1-16(2)20-8-7-9-21(17(3)4)24(20)28-23-11-6-5-10-22(23)27-25(28)18-12-14-19(26)15-13-18;/h9-13,15-17,19-24,27-33H,14,25-26H2,1-8H3;5-12,14-17H,1-4H3;/q2*-1;
InChIKeyNNEUZBHKLMRHJB-UHFFFAOYSA-N
XLogP22.23
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.71
LogP ≤ 522.23
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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CID 171461706
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CID 171461647
CID 171461750
CID 171461750
5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;1-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
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CID 176814788
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 170931355
CID 176814768
CID 176814768
CID 176865627
CID 176865627
[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170537757
4-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;2-[7-(4-tert-butylphenyl)-3H-dibenzofuran-3-id-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium
CID 176583706

Frequently Asked Questions

What is the IUPAC name of CID 177102451?
The IUPAC name of CID 177102451 (CID 177102451) is not available.
What is the SMILES notation for CID 177102451?
The canonical SMILES for CID 177102451 is CC(C)c1cc(-c2ccc3c(c2)C(C)(C)CCCC3(C)C)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc(F)cc2)nc2ccccc21.[Ir].
What is the InChIKey of CID 177102451?
The InChIKey is NNEUZBHKLMRHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51N2O.C25H24FN2.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;1-16(2)20-8-7-9-21(17(3)4)24(20)28-23-11-6-5-10-22(23)27-25(28)18-12-14-19(26)15-13-18;/h9-13,15-17,19-24,27-33H,14,25-26H2,1-8H3;5-12,14-17H,1-4H3;/q2*-1;.
What are the key properties of CID 177102451?
CID 177102451 has a molecular weight of 1307.71 g/mol, XLogP of 22.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177102451 is sourced from PubChem (CID 177102451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).