CID 155622001

C33H31IrN14-5 — CID 155622001

IUPAC—
SMILESCn1[c-]c(-c2[c-][n+](C)nn2C)nn1.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3nccnc32)c2nccnc21
InChIInChI=1S/C26H22N8.C7H9N6.Ir/c1-3-9-21(10-4-1)33-19-31(23-25(33)29-15-13-27-23)17-7-8-18-32-20-34(22-11-5-2-6-12-22)26-24(32)28-14-16-30-26;1-11-4-6(8-9-11)7-5-12(2)10-13(7)3;/h1-6,9,11,13-16,19-20H,7-8,17-18H2;1-3H3;/q-4;-1;
InChIKeyZCFCPVNBKMYEGW-UHFFFAOYSA-N
MW815.93 g/mol
LogP3.14
Rot. Bonds8

About CID 155622001

CID 155622001 (PubChem CID 155622001) has the molecular formula C33H31IrN14-5 and a molecular weight of 815.93 g/mol.

Molecular Properties

Compound NameCID 155622001
PubChem CID155622001
Molecular FormulaC33H31IrN14-5
Molecular Weight815.93 g/mol
Exact Mass816.25
IUPAC Name—
SMILESCn1[c-]c(-c2[c-][n+](C)nn2C)nn1.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3nccnc32)c2nccnc21
InChIInChI=1S/C26H22N8.C7H9N6.Ir/c1-3-9-21(10-4-1)33-19-31(23-25(33)29-15-13-27-23)17-7-8-18-32-20-34(22-11-5-2-6-12-22)26-24(32)28-14-16-30-26;1-11-4-6(8-9-11)7-5-12(2)10-13(7)3;/h1-6,9,11,13-16,19-20H,7-8,17-18H2;1-3H3;/q-4;-1;
InChIKeyZCFCPVNBKMYEGW-UHFFFAOYSA-N
XLogP3.14
TPSA116.93 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.93
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155622001?
The IUPAC name of CID 155622001 (CID 155622001) is not available.
What is the SMILES notation for CID 155622001?
The canonical SMILES for CID 155622001 is Cn1[c-]c(-c2[c-][n+](C)nn2C)nn1.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3nccnc32)c2nccnc21.
What is the InChIKey of CID 155622001?
The InChIKey is ZCFCPVNBKMYEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8.C7H9N6.Ir/c1-3-9-21(10-4-1)33-19-31(23-25(33)29-15-13-27-23)17-7-8-18-32-20-34(22-11-5-2-6-12-22)26-24(32)28-14-16-30-26;1-11-4-6(8-9-11)7-5-12(2)10-13(7)3;/h1-6,9,11,13-16,19-20H,7-8,17-18H2;1-3H3;/q-4;-1;.
What are the key properties of CID 155622001?
CID 155622001 has a molecular weight of 815.93 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155622001 is sourced from PubChem (CID 155622001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).