CID 176822432

C62H70IrN2O-2 — CID 176822432

IUPAC—
SMILESCC(C)(C)c1c[c-]c(-c2cc3c(cn2)C(C)(C)CCC3(C)C)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5cc6c(cc54)C(C)(C)CCC6(C)C)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C39H40NO.C23H30N.Ir/c1-23-22-40-34(18-26(23)21-37(2,3)4)28-11-9-10-27-31-16-24-12-13-25-17-32-33(39(7,8)15-14-38(32,5)6)19-29(25)30(24)20-35(31)41-36(27)28;1-21(2,3)17-10-8-16(9-11-17)20-14-18-19(15-24-20)23(6,7)13-12-22(18,4)5;/h9-10,12-13,16-20,22H,14-15,21H2,1-8H3;8,10-11,14-15H,12-13H2,1-7H3;/q2*-1;/i1D3,21D2;;
InChIKeyHZMGYYNDLKTDGT-LXPAMUFUSA-N
MW1056.50 g/mol
LogP17.19
Rot. Bonds4

About CID 176822432

CID 176822432 (PubChem CID 176822432) has the molecular formula C62H70IrN2O-2 and a molecular weight of 1056.50 g/mol.

Molecular Properties

Compound NameCID 176822432
PubChem CID176822432
Molecular FormulaC62H70IrN2O-2
Molecular Weight1056.50 g/mol
Exact Mass1056.54
IUPAC Name—
SMILESCC(C)(C)c1c[c-]c(-c2cc3c(cn2)C(C)(C)CCC3(C)C)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5cc6c(cc54)C(C)(C)CCC6(C)C)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C39H40NO.C23H30N.Ir/c1-23-22-40-34(18-26(23)21-37(2,3)4)28-11-9-10-27-31-16-24-12-13-25-17-32-33(39(7,8)15-14-38(32,5)6)19-29(25)30(24)20-35(31)41-36(27)28;1-21(2,3)17-10-8-16(9-11-17)20-14-18-19(15-24-20)23(6,7)13-12-22(18,4)5;/h9-10,12-13,16-20,22H,14-15,21H2,1-8H3;8,10-11,14-15H,12-13H2,1-7H3;/q2*-1;/i1D3,21D2;;
InChIKeyHZMGYYNDLKTDGT-LXPAMUFUSA-N
XLogP17.19
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.50
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of CID 176822432?
The IUPAC name of CID 176822432 (CID 176822432) is not available.
What is the SMILES notation for CID 176822432?
The canonical SMILES for CID 176822432 is CC(C)(C)c1c[c-]c(-c2cc3c(cn2)C(C)(C)CCC3(C)C)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5cc6c(cc54)C(C)(C)CCC6(C)C)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir].
What is the InChIKey of CID 176822432?
The InChIKey is HZMGYYNDLKTDGT-LXPAMUFUSA-N. The full InChI is InChI=1S/C39H40NO.C23H30N.Ir/c1-23-22-40-34(18-26(23)21-37(2,3)4)28-11-9-10-27-31-16-24-12-13-25-17-32-33(39(7,8)15-14-38(32,5)6)19-29(25)30(24)20-35(31)41-36(27)28;1-21(2,3)17-10-8-16(9-11-17)20-14-18-19(15-24-20)23(6,7)13-12-22(18,4)5;/h9-10,12-13,16-20,22H,14-15,21H2,1-8H3;8,10-11,14-15H,12-13H2,1-7H3;/q2*-1;/i1D3,21D2;;.
What are the key properties of CID 176822432?
CID 176822432 has a molecular weight of 1056.50 g/mol, XLogP of 17.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176822432 is sourced from PubChem (CID 176822432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).