CID 176817330

C77H77IrN3O-2 — CID 176817330

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cc(-c2cc(C(C)C)c(-n3c(-c4[c-]ccc5c4oc4cc6c(ccc7ccccc76)cc45)nc4cccc(C([2H])([2H])[2H])c43)c(C(C)C)c2)ccc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.[Ir]
InChIInChI=1S/C62H61N2O.C15H16N.Ir/c1-34(2)44-29-50(35(3)4)58(51(30-44)36(5)6)46-26-25-42(27-40(46)12)45-31-52(37(7)8)60(53(32-45)38(9)10)64-59-39(11)17-15-22-56(59)63-62(64)49-21-16-20-48-55-28-43-24-23-41-18-13-14-19-47(41)54(43)33-57(55)65-61(48)49;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h13-20,22-38H,1-12H3;4-7,9-11H,1-3H3;/q2*-1;/i11D3,12D3;;
InChIKeyLQNPJLDMYWYTNU-NJJCVECVSA-N
MW1258.74 g/mol
LogP22.11
Rot. Bonds12

About CID 176817330

CID 176817330 (PubChem CID 176817330) has the molecular formula C77H77IrN3O-2 and a molecular weight of 1258.74 g/mol.

Molecular Properties

Compound NameCID 176817330
PubChem CID176817330
Molecular FormulaC77H77IrN3O-2
Molecular Weight1258.74 g/mol
Exact Mass1258.61
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cc(-c2cc(C(C)C)c(-n3c(-c4[c-]ccc5c4oc4cc6c(ccc7ccccc76)cc45)nc4cccc(C([2H])([2H])[2H])c43)c(C(C)C)c2)ccc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.[Ir]
InChIInChI=1S/C62H61N2O.C15H16N.Ir/c1-34(2)44-29-50(35(3)4)58(51(30-44)36(5)6)46-26-25-42(27-40(46)12)45-31-52(37(7)8)60(53(32-45)38(9)10)64-59-39(11)17-15-22-56(59)63-62(64)49-21-16-20-48-55-28-43-24-23-41-18-13-14-19-47(41)54(43)33-57(55)65-61(48)49;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h13-20,22-38H,1-12H3;4-7,9-11H,1-3H3;/q2*-1;/i11D3,12D3;;
InChIKeyLQNPJLDMYWYTNU-NJJCVECVSA-N
XLogP22.11
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001258.74
LogP ≤ 522.11
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

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CID 171461750
CID 171461750
CID 176583832
CID 176583832
CID 176817186
CID 176817186
CID 176583730
CID 176583730
CID 176583983
CID 176583983
CID 176624428
CID 176624428
CID 176817408
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CID 171461615

Frequently Asked Questions

What is the IUPAC name of CID 176817330?
The IUPAC name of CID 176817330 (CID 176817330) is not available.
What is the SMILES notation for CID 176817330?
The canonical SMILES for CID 176817330 is CC(C)(C)c1ccnc(-c2[c-]cccc2)c1.[2H]C([2H])([2H])c1cc(-c2cc(C(C)C)c(-n3c(-c4[c-]ccc5c4oc4cc6c(ccc7ccccc76)cc45)nc4cccc(C([2H])([2H])[2H])c43)c(C(C)C)c2)ccc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.[Ir].
What is the InChIKey of CID 176817330?
The InChIKey is LQNPJLDMYWYTNU-NJJCVECVSA-N. The full InChI is InChI=1S/C62H61N2O.C15H16N.Ir/c1-34(2)44-29-50(35(3)4)58(51(30-44)36(5)6)46-26-25-42(27-40(46)12)45-31-52(37(7)8)60(53(32-45)38(9)10)64-59-39(11)17-15-22-56(59)63-62(64)49-21-16-20-48-55-28-43-24-23-41-18-13-14-19-47(41)54(43)33-57(55)65-61(48)49;1-15(2,3)13-9-10-16-14(11-13)12-7-5-4-6-8-12;/h13-20,22-38H,1-12H3;4-7,9-11H,1-3H3;/q2*-1;/i11D3,12D3;;.
What are the key properties of CID 176817330?
CID 176817330 has a molecular weight of 1258.74 g/mol, XLogP of 22.11, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176817330 is sourced from PubChem (CID 176817330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).