CID 158703646

C212H157Ir7N38 — CID 158703646

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.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cn1c[c-]c2c3ncccc3c3cccnc3c21.Cn1c[c-]c2c3ncccc3c3cnc4ccccc4c3c21.Cn1c[c-]c2c3ncccc3c3cncnc3c21.Cn1c[c-]c2c3ncccc3c3nc4ccccc4cc3c21.Cn1c[c-]c2c3ncccc3c3ncc4ccccc4c3c21.Cn1c[c-]c2c3ncccc3c3nccnc3c21.Cn1c[c-]c2c3ncccc3c3ncncc3c21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/3C19H12N3.C15H10N3.3C14H9N4.7C14H12N2.7Ir/c1-22-10-8-14-18-12(6-4-9-20-18)15-11-21-16-7-3-2-5-13(16)17(15)19(14)22;1-22-10-8-14-17-13(6-4-9-20-17)18-15(19(14)22)11-12-5-2-3-7-16(12)21-18;1-22-10-8-15-17-14(7-4-9-20-17)18-16(19(15)22)13-6-3-2-5-12(13)11-21-18;1-18-9-6-12-13-10(4-2-7-16-13)11-5-3-8-17-14(11)15(12)18;1-18-8-4-10-11-9(3-2-5-15-11)12-13(14(10)18)17-7-6-16-12;1-18-6-4-10-12-9(3-2-5-16-12)13-11(14(10)18)7-15-8-17-13;1-18-6-4-10-12-9(3-2-5-16-12)11-7-15-8-17-13(11)14(10)18;7*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;;;/h3*2-7,9-11H,1H3;2-5,7-9H,1H3;3*2-3,5-8H,1H3;7*2-7,9-11H,1H3;;;;;;;/q7*-1;7*-2;7*+3
InChIKeyRSBOXANVQHAHQZ-UHFFFAOYSA-N
MW4582.37 g/mol
LogP45.51
Rot. Bonds7

About CID 158703646

CID 158703646 (PubChem CID 158703646) has the molecular formula C212H157Ir7N38 and a molecular weight of 4582.37 g/mol.

Molecular Properties

Compound NameCID 158703646
PubChem CID158703646
Molecular FormulaC212H157Ir7N38
Molecular Weight4582.37 g/mol
Exact Mass4585.09
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.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cn1c[c-]c2c3ncccc3c3cccnc3c21.Cn1c[c-]c2c3ncccc3c3cnc4ccccc4c3c21.Cn1c[c-]c2c3ncccc3c3cncnc3c21.Cn1c[c-]c2c3ncccc3c3nc4ccccc4cc3c21.Cn1c[c-]c2c3ncccc3c3ncc4ccccc4c3c21.Cn1c[c-]c2c3ncccc3c3nccnc3c21.Cn1c[c-]c2c3ncccc3c3ncncc3c21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/3C19H12N3.C15H10N3.3C14H9N4.7C14H12N2.7Ir/c1-22-10-8-14-18-12(6-4-9-20-18)15-11-21-16-7-3-2-5-13(16)17(15)19(14)22;1-22-10-8-14-17-13(6-4-9-20-17)18-15(19(14)22)11-12-5-2-3-7-16(12)21-18;1-22-10-8-15-17-14(7-4-9-20-17)18-16(19(15)22)13-6-3-2-5-12(13)11-21-18;1-18-9-6-12-13-10(4-2-7-16-13)11-5-3-8-17-14(11)15(12)18;1-18-8-4-10-11-9(3-2-5-15-11)12-13(14(10)18)17-7-6-16-12;1-18-6-4-10-12-9(3-2-5-16-12)13-11(14(10)18)7-15-8-17-13;1-18-6-4-10-12-9(3-2-5-16-12)11-7-15-8-17-13(11)14(10)18;7*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;;;/h3*2-7,9-11H,1H3;2-5,7-9H,1H3;3*2-3,5-8H,1H3;7*2-7,9-11H,1H3;;;;;;;/q7*-1;7*-2;7*+3
InChIKeyRSBOXANVQHAHQZ-UHFFFAOYSA-N
XLogP45.51
TPSA299.00 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds7
Heavy Atoms257
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004582.37
LogP ≤ 545.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

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 158703646?
The IUPAC name of CID 158703646 (CID 158703646) is not available.
What is the SMILES notation for CID 158703646?
The canonical SMILES for CID 158703646 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.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cn1c[c-]c2c3ncccc3c3cccnc3c21.Cn1c[c-]c2c3ncccc3c3cnc4ccccc4c3c21.Cn1c[c-]c2c3ncccc3c3cncnc3c21.Cn1c[c-]c2c3ncccc3c3nc4ccccc4cc3c21.Cn1c[c-]c2c3ncccc3c3ncc4ccccc4c3c21.Cn1c[c-]c2c3ncccc3c3nccnc3c21.Cn1c[c-]c2c3ncccc3c3ncncc3c21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of CID 158703646?
The InChIKey is RSBOXANVQHAHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H12N3.C15H10N3.3C14H9N4.7C14H12N2.7Ir/c1-22-10-8-14-18-12(6-4-9-20-18)15-11-21-16-7-3-2-5-13(16)17(15)19(14)22;1-22-10-8-14-17-13(6-4-9-20-17)18-15(19(14)22)11-12-5-2-3-7-16(12)21-18;1-22-10-8-15-17-14(7-4-9-20-17)18-16(19(15)22)13-6-3-2-5-12(13)11-21-18;1-18-9-6-12-13-10(4-2-7-16-13)11-5-3-8-17-14(11)15(12)18;1-18-8-4-10-11-9(3-2-5-15-11)12-13(14(10)18)17-7-6-16-12;1-18-6-4-10-12-9(3-2-5-16-12)13-11(14(10)18)7-15-8-17-13;1-18-6-4-10-12-9(3-2-5-16-12)11-7-15-8-17-13(11)14(10)18;7*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;;;/h3*2-7,9-11H,1H3;2-5,7-9H,1H3;3*2-3,5-8H,1H3;7*2-7,9-11H,1H3;;;;;;;/q7*-1;7*-2;7*+3.
What are the key properties of CID 158703646?
CID 158703646 has a molecular weight of 4582.37 g/mol, XLogP of 45.51, 7 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158703646 is sourced from PubChem (CID 158703646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).