CID 140677099

C29H36IrN2-2 — CID 140677099

IUPAC—
SMILESCc1cc(N2[CH-]N(C)c3cc4c(cc32)C(C)(C)C(C)(C)C4(C)C)[c-]c2c1C1CCC2C1.[Ir]
InChIInChI=1S/C29H36N2.Ir/c1-17-11-20(13-21-18-9-10-19(12-18)26(17)21)31-16-30(8)24-14-22-23(15-25(24)31)28(4,5)29(6,7)27(22,2)3;/h11,14-16,18-19H,9-10,12H2,1-8H3;/q-2;
InChIKeyJXFCRZGJCGDEAC-UHFFFAOYSA-N
MW604.84 g/mol
LogP7.46
Rot. Bonds1

About CID 140677099

CID 140677099 (PubChem CID 140677099) has the molecular formula C29H36IrN2-2 and a molecular weight of 604.84 g/mol.

Molecular Properties

Compound NameCID 140677099
PubChem CID140677099
Molecular FormulaC29H36IrN2-2
Molecular Weight604.84 g/mol
Exact Mass605.25
IUPAC Name—
SMILESCc1cc(N2[CH-]N(C)c3cc4c(cc32)C(C)(C)C(C)(C)C4(C)C)[c-]c2c1C1CCC2C1.[Ir]
InChIInChI=1S/C29H36N2.Ir/c1-17-11-20(13-21-18-9-10-19(12-18)26(17)21)31-16-30(8)24-14-22-23(15-25(24)31)28(4,5)29(6,7)27(22,2)3;/h11,14-16,18-19H,9-10,12H2,1-8H3;/q-2;
InChIKeyJXFCRZGJCGDEAC-UHFFFAOYSA-N
XLogP7.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 140677099?
The IUPAC name of CID 140677099 (CID 140677099) is not available.
What is the SMILES notation for CID 140677099?
The canonical SMILES for CID 140677099 is Cc1cc(N2[CH-]N(C)c3cc4c(cc32)C(C)(C)C(C)(C)C4(C)C)[c-]c2c1C1CCC2C1.[Ir].
What is the InChIKey of CID 140677099?
The InChIKey is JXFCRZGJCGDEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2.Ir/c1-17-11-20(13-21-18-9-10-19(12-18)26(17)21)31-16-30(8)24-14-22-23(15-25(24)31)28(4,5)29(6,7)27(22,2)3;/h11,14-16,18-19H,9-10,12H2,1-8H3;/q-2;.
What are the key properties of CID 140677099?
CID 140677099 has a molecular weight of 604.84 g/mol, XLogP of 7.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140677099 is sourced from PubChem (CID 140677099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).