CID 58262072

C31H27IrN2O- — CID 58262072

IUPAC—
SMILESCc1[c-]c2c(o1)c1c(-c3c(C)cccc3C)c(C)ccc1n1c(-c3c(C)cccc3C)cnc21.[Ir]
InChIInChI=1S/C31H27N2O.Ir/c1-17-9-7-10-18(2)26(17)25-16-32-31-23-15-22(6)34-30(23)29-24(33(25)31)14-13-21(5)28(29)27-19(3)11-8-12-20(27)4;/h7-14,16H,1-6H3;/q-1;
InChIKeyDXCWWYWCVNXWQV-UHFFFAOYSA-N
MW635.79 g/mol
LogP8.22
Rot. Bonds2

About CID 58262072

CID 58262072 (PubChem CID 58262072) has the molecular formula C31H27IrN2O- and a molecular weight of 635.79 g/mol.

Molecular Properties

Compound NameCID 58262072
PubChem CID58262072
Molecular FormulaC31H27IrN2O-
Molecular Weight635.79 g/mol
Exact Mass636.18
IUPAC Name—
SMILESCc1[c-]c2c(o1)c1c(-c3c(C)cccc3C)c(C)ccc1n1c(-c3c(C)cccc3C)cnc21.[Ir]
InChIInChI=1S/C31H27N2O.Ir/c1-17-9-7-10-18(2)26(17)25-16-32-31-23-15-22(6)34-30(23)29-24(33(25)31)14-13-21(5)28(29)27-19(3)11-8-12-20(27)4;/h7-14,16H,1-6H3;/q-1;
InChIKeyDXCWWYWCVNXWQV-UHFFFAOYSA-N
XLogP8.22
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 58262072?
The IUPAC name of CID 58262072 (CID 58262072) is not available.
What is the SMILES notation for CID 58262072?
The canonical SMILES for CID 58262072 is Cc1[c-]c2c(o1)c1c(-c3c(C)cccc3C)c(C)ccc1n1c(-c3c(C)cccc3C)cnc21.[Ir].
What is the InChIKey of CID 58262072?
The InChIKey is DXCWWYWCVNXWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N2O.Ir/c1-17-9-7-10-18(2)26(17)25-16-32-31-23-15-22(6)34-30(23)29-24(33(25)31)14-13-21(5)28(29)27-19(3)11-8-12-20(27)4;/h7-14,16H,1-6H3;/q-1;.
What are the key properties of CID 58262072?
CID 58262072 has a molecular weight of 635.79 g/mol, XLogP of 8.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58262072 is sourced from PubChem (CID 58262072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).