CID 158424912

C207H149Ir6N29 — CID 158424912

IUPAC—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cn1c[c-]c2c3ncccc3c3c(ccc4ccc5ccccc5c43)c21.Cn1c[c-]c2c3ncccc3c3c4ccccc4c4ccccc4c3c21.Cn1c[c-]c2c3ncccc3c3c4ccccc4cnc3c21.Cn1c[c-]c2c3ncccc3c3c4ccccc4ncc3c21.Cn1c[c-]c2c3ncccc3c3cc4ccccc4nc3c21.Cn1c[c-]c2c3ncccc3c3nc4ccccc4nc3c21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/2C24H15N2.3C19H12N3.C18H11N4.6C14H12N2.6Ir/c1-26-14-12-20-23-19(11-6-13-25-23)21-17-9-4-2-7-15(17)16-8-3-5-10-18(16)22(21)24(20)26;1-26-14-12-20-23-18(7-4-13-25-23)22-19(24(20)26)11-10-16-9-8-15-5-2-3-6-17(15)21(16)22;1-22-10-8-14-18-13(6-4-9-20-18)17-12-5-2-3-7-16(12)21-11-15(17)19(14)22;1-22-10-8-14-17-13(6-4-9-20-17)15-11-12-5-2-3-7-16(12)21-18(15)19(14)22;1-22-10-8-15-17-14(7-4-9-20-17)16-13-6-3-2-5-12(13)11-21-18(16)19(15)22;1-22-10-8-12-15-11(5-4-9-19-15)16-17(18(12)22)21-14-7-3-2-6-13(14)20-16;6*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;;/h2*2-11,13-14H,1H3;3*2-7,9-11H,1H3;2-7,9-10H,1H3;6*2-7,9-11H,1H3;;;;;;/q6*-1;6*-2;6*+3
InChIKeyATIUMQOANIBAHS-UHFFFAOYSA-N
MW4195.97 g/mol
LogP47.43
Rot. Bonds6

About CID 158424912

CID 158424912 (PubChem CID 158424912) has the molecular formula C207H149Ir6N29 and a molecular weight of 4195.97 g/mol.

Molecular Properties

Compound NameCID 158424912
PubChem CID158424912
Molecular FormulaC207H149Ir6N29
Molecular Weight4195.97 g/mol
Exact Mass4198.03
IUPAC Name—
SMILESCN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cn1c[c-]c2c3ncccc3c3c(ccc4ccc5ccccc5c43)c21.Cn1c[c-]c2c3ncccc3c3c4ccccc4c4ccccc4c3c21.Cn1c[c-]c2c3ncccc3c3c4ccccc4cnc3c21.Cn1c[c-]c2c3ncccc3c3c4ccccc4ncc3c21.Cn1c[c-]c2c3ncccc3c3cc4ccccc4nc3c21.Cn1c[c-]c2c3ncccc3c3nc4ccccc4nc3c21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/2C24H15N2.3C19H12N3.C18H11N4.6C14H12N2.6Ir/c1-26-14-12-20-23-19(11-6-13-25-23)21-17-9-4-2-7-15(17)16-8-3-5-10-18(16)22(21)24(20)26;1-26-14-12-20-23-18(7-4-13-25-23)22-19(24(20)26)11-10-16-9-8-15-5-2-3-6-17(15)21(16)22;1-22-10-8-14-18-13(6-4-9-20-18)17-12-5-2-3-7-16(12)21-11-15(17)19(14)22;1-22-10-8-14-17-13(6-4-9-20-17)15-11-12-5-2-3-7-16(12)21-18(15)19(14)22;1-22-10-8-15-17-14(7-4-9-20-17)16-13-6-3-2-5-12(13)11-21-18(16)19(15)22;1-22-10-8-12-15-11(5-4-9-19-15)16-17(18(12)22)21-14-7-3-2-6-13(14)20-16;6*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;;/h2*2-11,13-14H,1H3;3*2-7,9-11H,1H3;2-7,9-10H,1H3;6*2-7,9-11H,1H3;;;;;;/q6*-1;6*-2;6*+3
InChIKeyATIUMQOANIBAHS-UHFFFAOYSA-N
XLogP47.43
TPSA210.25 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds6
Heavy Atoms242
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004195.97
LogP ≤ 547.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158424912?
The IUPAC name of CID 158424912 (CID 158424912) is not available.
What is the SMILES notation for CID 158424912?
The canonical SMILES for CID 158424912 is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cn1c[c-]c2c3ncccc3c3c(ccc4ccc5ccccc5c43)c21.Cn1c[c-]c2c3ncccc3c3c4ccccc4c4ccccc4c3c21.Cn1c[c-]c2c3ncccc3c3c4ccccc4cnc3c21.Cn1c[c-]c2c3ncccc3c3c4ccccc4ncc3c21.Cn1c[c-]c2c3ncccc3c3cc4ccccc4nc3c21.Cn1c[c-]c2c3ncccc3c3nc4ccccc4nc3c21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 158424912?
The InChIKey is ATIUMQOANIBAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H15N2.3C19H12N3.C18H11N4.6C14H12N2.6Ir/c1-26-14-12-20-23-19(11-6-13-25-23)21-17-9-4-2-7-15(17)16-8-3-5-10-18(16)22(21)24(20)26;1-26-14-12-20-23-18(7-4-13-25-23)22-19(24(20)26)11-10-16-9-8-15-5-2-3-6-17(15)21(16)22;1-22-10-8-14-18-13(6-4-9-20-18)17-12-5-2-3-7-16(12)21-11-15(17)19(14)22;1-22-10-8-14-17-13(6-4-9-20-17)15-11-12-5-2-3-7-16(12)21-18(15)19(14)22;1-22-10-8-15-17-14(7-4-9-20-17)16-13-6-3-2-5-12(13)11-21-18(16)19(15)22;1-22-10-8-12-15-11(5-4-9-19-15)16-17(18(12)22)21-14-7-3-2-6-13(14)20-16;6*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;;/h2*2-11,13-14H,1H3;3*2-7,9-11H,1H3;2-7,9-10H,1H3;6*2-7,9-11H,1H3;;;;;;/q6*-1;6*-2;6*+3.
What are the key properties of CID 158424912?
CID 158424912 has a molecular weight of 4195.97 g/mol, XLogP of 47.43, 6 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158424912 is sourced from PubChem (CID 158424912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).