CID 177270942

C67H72IrN2O-2 — CID 177270942

IUPAC—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1-c1c2c(cc3c1C(C)(C)CC3(C)C)C(C)(C)CC2(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C36H46N.C31H26NO.Ir/c1-22-13-14-23(28-16-15-24(19-37-28)32(2,3)4)17-25(22)29-30-26(33(5,6)20-35(30,9)10)18-27-31(29)36(11,12)21-34(27,7)8;1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;/h13,15-19H,20-21H2,1-12H3;5-10,12-16,18H,17H2,1-4H3;/q2*-1;/i1D3;1D3,17D2;
InChIKeyVFWIIMVQDUYZEL-YKZPQUTJSA-N
MW1121.59 g/mol
LogP18.39
Rot. Bonds6

About CID 177270942

CID 177270942 (PubChem CID 177270942) has the molecular formula C67H72IrN2O-2 and a molecular weight of 1121.59 g/mol.

Molecular Properties

Compound NameCID 177270942
PubChem CID177270942
Molecular FormulaC67H72IrN2O-2
Molecular Weight1121.59 g/mol
Exact Mass1121.58
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1-c1c2c(cc3c1C(C)(C)CC3(C)C)C(C)(C)CC2(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C36H46N.C31H26NO.Ir/c1-22-13-14-23(28-16-15-24(19-37-28)32(2,3)4)17-25(22)29-30-26(33(5,6)20-35(30,9)10)18-27-31(29)36(11,12)21-34(27,7)8;1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;/h13,15-19H,20-21H2,1-12H3;5-10,12-16,18H,17H2,1-4H3;/q2*-1;/i1D3;1D3,17D2;
InChIKeyVFWIIMVQDUYZEL-YKZPQUTJSA-N
XLogP18.39
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.59
LogP ≤ 518.39
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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Frequently Asked Questions

What is the IUPAC name of CID 177270942?
The IUPAC name of CID 177270942 (CID 177270942) is not available.
What is the SMILES notation for CID 177270942?
The canonical SMILES for CID 177270942 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1-c1c2c(cc3c1C(C)(C)CC3(C)C)C(C)(C)CC2(C)C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1C([2H])([2H])C(C)(C)C.[Ir].
What is the InChIKey of CID 177270942?
The InChIKey is VFWIIMVQDUYZEL-YKZPQUTJSA-N. The full InChI is InChI=1S/C36H46N.C31H26NO.Ir/c1-22-13-14-23(28-16-15-24(19-37-28)32(2,3)4)17-25(22)29-30-26(33(5,6)20-35(30,9)10)18-27-31(29)36(11,12)21-34(27,7)8;1-19-18-32-28(15-22(19)17-31(2,3)4)25-11-7-10-24-27-14-21-13-12-20-8-5-6-9-23(20)26(21)16-29(27)33-30(24)25;/h13,15-19H,20-21H2,1-12H3;5-10,12-16,18H,17H2,1-4H3;/q2*-1;/i1D3;1D3,17D2;.
What are the key properties of CID 177270942?
CID 177270942 has a molecular weight of 1121.59 g/mol, XLogP of 18.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177270942 is sourced from PubChem (CID 177270942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).