CID 59358330

C33H23IrN4S- — CID 59358330

IUPAC—
SMILESCc1cc(C)c(-c2nc3c4cc(-n5c6ccccc6c6ccccc65)c[c-]c4n4nccc4c3s2)c(C)c1.[Ir]
InChIInChI=1S/C33H23N4S.Ir/c1-19-16-20(2)30(21(3)17-19)33-35-31-25-18-22(12-13-28(25)37-29(14-15-34-37)32(31)38-33)36-26-10-6-4-8-23(26)24-9-5-7-11-27(24)36;/h4-12,14-18H,1-3H3;/q-1;
InChIKeyBRAJUEHDQLZFRT-UHFFFAOYSA-N
MW699.86 g/mol
LogP8.58
Rot. Bonds2

About CID 59358330

CID 59358330 (PubChem CID 59358330) has the molecular formula C33H23IrN4S- and a molecular weight of 699.86 g/mol.

Molecular Properties

Compound NameCID 59358330
PubChem CID59358330
Molecular FormulaC33H23IrN4S-
Molecular Weight699.86 g/mol
Exact Mass700.13
IUPAC Name—
SMILESCc1cc(C)c(-c2nc3c4cc(-n5c6ccccc6c6ccccc65)c[c-]c4n4nccc4c3s2)c(C)c1.[Ir]
InChIInChI=1S/C33H23N4S.Ir/c1-19-16-20(2)30(21(3)17-19)33-35-31-25-18-22(12-13-28(25)37-29(14-15-34-37)32(31)38-33)36-26-10-6-4-8-23(26)24-9-5-7-11-27(24)36;/h4-12,14-18H,1-3H3;/q-1;
InChIKeyBRAJUEHDQLZFRT-UHFFFAOYSA-N
XLogP8.58
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.86
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 59358330?
The IUPAC name of CID 59358330 (CID 59358330) is not available.
What is the SMILES notation for CID 59358330?
The canonical SMILES for CID 59358330 is Cc1cc(C)c(-c2nc3c4cc(-n5c6ccccc6c6ccccc65)c[c-]c4n4nccc4c3s2)c(C)c1.[Ir].
What is the InChIKey of CID 59358330?
The InChIKey is BRAJUEHDQLZFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N4S.Ir/c1-19-16-20(2)30(21(3)17-19)33-35-31-25-18-22(12-13-28(25)37-29(14-15-34-37)32(31)38-33)36-26-10-6-4-8-23(26)24-9-5-7-11-27(24)36;/h4-12,14-18H,1-3H3;/q-1;.
What are the key properties of CID 59358330?
CID 59358330 has a molecular weight of 699.86 g/mol, XLogP of 8.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358330 is sourced from PubChem (CID 59358330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).