CID 156667342

C47H43IrN4 — CID 156667342

IUPAC—
SMILESCC1(C)CC2(C)c3c(nc4c5[c-]cccc5c5cccc(c5n34)C2(C)C)-c2ccccc21.CN1[CH-]N2c3[c-]cccc3C(C)(C)c3cccc1c32.[Ir+3]
InChIInChI=1S/C30H27N2.C17H16N2.Ir/c1-28(2)17-30(5)26-24(21-13-8-9-15-22(21)28)31-27-20-12-7-6-11-18(20)19-14-10-16-23(29(30,3)4)25(19)32(26)27;1-17(2)12-7-4-5-9-14(12)19-11-18(3)15-10-6-8-13(17)16(15)19;/h6-11,13-16H,17H2,1-5H3;4-8,10-11H,1-3H3;/q-1;-2;+3
InChIKeyIWQGGUKKKDLIKA-UHFFFAOYSA-N
MW856.11 g/mol
LogP11.17
Rot. Bonds

About CID 156667342

CID 156667342 (PubChem CID 156667342) has the molecular formula C47H43IrN4 and a molecular weight of 856.11 g/mol.

Molecular Properties

Compound NameCID 156667342
PubChem CID156667342
Molecular FormulaC47H43IrN4
Molecular Weight856.11 g/mol
Exact Mass856.31
IUPAC Name—
SMILESCC1(C)CC2(C)c3c(nc4c5[c-]cccc5c5cccc(c5n34)C2(C)C)-c2ccccc21.CN1[CH-]N2c3[c-]cccc3C(C)(C)c3cccc1c32.[Ir+3]
InChIInChI=1S/C30H27N2.C17H16N2.Ir/c1-28(2)17-30(5)26-24(21-13-8-9-15-22(21)28)31-27-20-12-7-6-11-18(20)19-14-10-16-23(29(30,3)4)25(19)32(26)27;1-17(2)12-7-4-5-9-14(12)19-11-18(3)15-10-6-8-13(17)16(15)19;/h6-11,13-16H,17H2,1-5H3;4-8,10-11H,1-3H3;/q-1;-2;+3
InChIKeyIWQGGUKKKDLIKA-UHFFFAOYSA-N
XLogP11.17
TPSA23.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.11
LogP ≤ 511.17
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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Frequently Asked Questions

What is the IUPAC name of CID 156667342?
The IUPAC name of CID 156667342 (CID 156667342) is not available.
What is the SMILES notation for CID 156667342?
The canonical SMILES for CID 156667342 is CC1(C)CC2(C)c3c(nc4c5[c-]cccc5c5cccc(c5n34)C2(C)C)-c2ccccc21.CN1[CH-]N2c3[c-]cccc3C(C)(C)c3cccc1c32.[Ir+3].
What is the InChIKey of CID 156667342?
The InChIKey is IWQGGUKKKDLIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N2.C17H16N2.Ir/c1-28(2)17-30(5)26-24(21-13-8-9-15-22(21)28)31-27-20-12-7-6-11-18(20)19-14-10-16-23(29(30,3)4)25(19)32(26)27;1-17(2)12-7-4-5-9-14(12)19-11-18(3)15-10-6-8-13(17)16(15)19;/h6-11,13-16H,17H2,1-5H3;4-8,10-11H,1-3H3;/q-1;-2;+3.
What are the key properties of CID 156667342?
CID 156667342 has a molecular weight of 856.11 g/mol, XLogP of 11.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156667342 is sourced from PubChem (CID 156667342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).