CID 154600475

C34H22IrNS- — CID 154600475

IUPAC—
SMILESCc1ccc(-c2ccnc(-c3[c-]cc4sc5c6ccc7c8c6c(cc5c4c3)CC=C8CC=C7)c2)cc1.[Ir]
InChIInChI=1S/C34H22NS.Ir/c1-20-5-7-21(8-6-20)24-15-16-35-30(19-24)25-12-14-31-28(17-25)29-18-26-10-9-22-3-2-4-23-11-13-27(34(29)36-31)33(26)32(22)23;/h2,4-9,11,13-19H,3,10H2,1H3;/q-1;
InChIKeyCLUNNUFQGMHZFA-UHFFFAOYSA-N
MW668.84 g/mol
LogP9.40
Rot. Bonds2

About CID 154600475

CID 154600475 (PubChem CID 154600475) has the molecular formula C34H22IrNS- and a molecular weight of 668.84 g/mol.

Molecular Properties

Compound NameCID 154600475
PubChem CID154600475
Molecular FormulaC34H22IrNS-
Molecular Weight668.84 g/mol
Exact Mass669.11
IUPAC Name—
SMILESCc1ccc(-c2ccnc(-c3[c-]cc4sc5c6ccc7c8c6c(cc5c4c3)CC=C8CC=C7)c2)cc1.[Ir]
InChIInChI=1S/C34H22NS.Ir/c1-20-5-7-21(8-6-20)24-15-16-35-30(19-24)25-12-14-31-28(17-25)29-18-26-10-9-22-3-2-4-23-11-13-27(34(29)36-31)33(26)32(22)23;/h2,4-9,11,13-19H,3,10H2,1H3;/q-1;
InChIKeyCLUNNUFQGMHZFA-UHFFFAOYSA-N
XLogP9.40
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 59.40
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 154600475?
The IUPAC name of CID 154600475 (CID 154600475) is not available.
What is the SMILES notation for CID 154600475?
The canonical SMILES for CID 154600475 is Cc1ccc(-c2ccnc(-c3[c-]cc4sc5c6ccc7c8c6c(cc5c4c3)CC=C8CC=C7)c2)cc1.[Ir].
What is the InChIKey of CID 154600475?
The InChIKey is CLUNNUFQGMHZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22NS.Ir/c1-20-5-7-21(8-6-20)24-15-16-35-30(19-24)25-12-14-31-28(17-25)29-18-26-10-9-22-3-2-4-23-11-13-27(34(29)36-31)33(26)32(22)23;/h2,4-9,11,13-19H,3,10H2,1H3;/q-1;.
What are the key properties of CID 154600475?
CID 154600475 has a molecular weight of 668.84 g/mol, XLogP of 9.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154600475 is sourced from PubChem (CID 154600475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).