CID 171461647

C75H72FIrN3O-2 — CID 171461647

IUPAC—
SMILESCC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.CC(C)c1cc(C(C)C)c(-c2ccc(-c3cc(C(C)C)c(-n4c(-c5[c-]ccc6c5oc5cc7c(ccc8ccccc87)cc56)nc5ccccc54)c(C(C)C)c3)cc2)c(C(C)C)c1.[Ir]
InChIInChI=1S/C60H57N2O.C15H15FN.Ir/c1-34(2)43-29-48(35(3)4)57(49(30-43)36(5)6)41-25-22-39(23-26-41)44-31-50(37(7)8)58(51(32-44)38(9)10)62-55-21-14-13-20-54(55)61-60(62)47-19-15-18-46-53-28-42-27-24-40-16-11-12-17-45(40)52(42)33-56(53)63-59(46)47;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h11-18,20-38H,1-10H3;4,6-10H,1-3H3;/q2*-1;
InChIKeyRTLDQOWQMFIYEB-UHFFFAOYSA-N
MW1242.64 g/mol
LogP21.63
Rot. Bonds10

About CID 171461647

CID 171461647 (PubChem CID 171461647) has the molecular formula C75H72FIrN3O-2 and a molecular weight of 1242.64 g/mol.

Molecular Properties

Compound NameCID 171461647
PubChem CID171461647
Molecular FormulaC75H72FIrN3O-2
Molecular Weight1242.64 g/mol
Exact Mass1242.53
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.CC(C)c1cc(C(C)C)c(-c2ccc(-c3cc(C(C)C)c(-n4c(-c5[c-]ccc6c5oc5cc7c(ccc8ccccc87)cc56)nc5ccccc54)c(C(C)C)c3)cc2)c(C(C)C)c1.[Ir]
InChIInChI=1S/C60H57N2O.C15H15FN.Ir/c1-34(2)43-29-48(35(3)4)57(49(30-43)36(5)6)41-25-22-39(23-26-41)44-31-50(37(7)8)58(51(32-44)38(9)10)62-55-21-14-13-20-54(55)61-60(62)47-19-15-18-46-53-28-42-27-24-40-16-11-12-17-45(40)52(42)33-56(53)63-59(46)47;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h11-18,20-38H,1-10H3;4,6-10H,1-3H3;/q2*-1;
InChIKeyRTLDQOWQMFIYEB-UHFFFAOYSA-N
XLogP21.63
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001242.64
LogP ≤ 521.63
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 171461750
CID 171461750
CID 171461742
CID 171461742
CID 171461706
CID 171461706
CID 171461615
CID 171461615
CID 171461698
CID 171461698
1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium
CID 170537733
CID 176817186
CID 176817186
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
CID 170537726
1-[2,6-bis(2-deuteriopropan-2-yl)-4-[4-(2-fluoropropan-2-yl)phenyl]phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium
CID 170537621
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
CID 177102476
CID 177102476
CID 171461717
CID 171461717

Frequently Asked Questions

What is the IUPAC name of CID 171461647?
The IUPAC name of CID 171461647 (CID 171461647) is not available.
What is the SMILES notation for CID 171461647?
The canonical SMILES for CID 171461647 is CC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.CC(C)c1cc(C(C)C)c(-c2ccc(-c3cc(C(C)C)c(-n4c(-c5[c-]ccc6c5oc5cc7c(ccc8ccccc87)cc56)nc5ccccc54)c(C(C)C)c3)cc2)c(C(C)C)c1.[Ir].
What is the InChIKey of CID 171461647?
The InChIKey is RTLDQOWQMFIYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57N2O.C15H15FN.Ir/c1-34(2)43-29-48(35(3)4)57(49(30-43)36(5)6)41-25-22-39(23-26-41)44-31-50(37(7)8)58(51(32-44)38(9)10)62-55-21-14-13-20-54(55)61-60(62)47-19-15-18-46-53-28-42-27-24-40-16-11-12-17-45(40)52(42)33-56(53)63-59(46)47;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h11-18,20-38H,1-10H3;4,6-10H,1-3H3;/q2*-1;.
What are the key properties of CID 171461647?
CID 171461647 has a molecular weight of 1242.64 g/mol, XLogP of 21.63, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171461647 is sourced from PubChem (CID 171461647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).