CID 59358603

C40H24IrN5S2- — CID 59358603

IUPAC—
SMILESCn1[c-]c2c(c1-c1ccc(-n3c4ccccc4c4ccccc43)s1)c1cc(-n3c4ccccc4c4ccccc43)sc1c1ccnn21.[Ir]
InChIInChI=1S/C40H24N5S2.Ir/c1-42-23-34-38(39(42)35-18-19-36(46-35)43-29-14-6-2-10-24(29)25-11-3-7-15-30(25)43)28-22-37(47-40(28)33-20-21-41-45(33)34)44-31-16-8-4-12-26(31)27-13-5-9-17-32(27)44;/h2-22H,1H3;/q-1;
InChIKeySAICYRVSFTWUKT-UHFFFAOYSA-N
MW831.02 g/mol
LogP10.76
Rot. Bonds3

About CID 59358603

CID 59358603 (PubChem CID 59358603) has the molecular formula C40H24IrN5S2- and a molecular weight of 831.02 g/mol.

Molecular Properties

Compound NameCID 59358603
PubChem CID59358603
Molecular FormulaC40H24IrN5S2-
Molecular Weight831.02 g/mol
Exact Mass831.11
IUPAC Name—
SMILESCn1[c-]c2c(c1-c1ccc(-n3c4ccccc4c4ccccc43)s1)c1cc(-n3c4ccccc4c4ccccc43)sc1c1ccnn21.[Ir]
InChIInChI=1S/C40H24N5S2.Ir/c1-42-23-34-38(39(42)35-18-19-36(46-35)43-29-14-6-2-10-24(29)25-11-3-7-15-30(25)43)28-22-37(47-40(28)33-20-21-41-45(33)34)44-31-16-8-4-12-26(31)27-13-5-9-17-32(27)44;/h2-22H,1H3;/q-1;
InChIKeySAICYRVSFTWUKT-UHFFFAOYSA-N
XLogP10.76
TPSA32.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.02
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 59358603?
The IUPAC name of CID 59358603 (CID 59358603) is not available.
What is the SMILES notation for CID 59358603?
The canonical SMILES for CID 59358603 is Cn1[c-]c2c(c1-c1ccc(-n3c4ccccc4c4ccccc43)s1)c1cc(-n3c4ccccc4c4ccccc43)sc1c1ccnn21.[Ir].
What is the InChIKey of CID 59358603?
The InChIKey is SAICYRVSFTWUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N5S2.Ir/c1-42-23-34-38(39(42)35-18-19-36(46-35)43-29-14-6-2-10-24(29)25-11-3-7-15-30(25)43)28-22-37(47-40(28)33-20-21-41-45(33)34)44-31-16-8-4-12-26(31)27-13-5-9-17-32(27)44;/h2-22H,1H3;/q-1;.
What are the key properties of CID 59358603?
CID 59358603 has a molecular weight of 831.02 g/mol, XLogP of 10.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358603 is sourced from PubChem (CID 59358603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).