CID 159700232

C215H155Ir7N44 — CID 159700232

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.Cn1cc2cc3c4cccnc4c4[c-]cnn4c3cc2c1.Cn1ccc2cc3c(cc21)c1cccnc1c1[c-]cnn13.Cn1ccc2cc3c4cccnc4c4[c-]cnn4c3cc21.Cn1cnc2cc3c(cc21)c1cccnc1c1[c-]cnn13.Cn1cnc2cc3c4cccnc4c4[c-]cnn4c3cc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cnn2c1c1ncccc1c1cc3cnccc3cc12.[c-]1cnn2c1c1ncccc1c1cc3ncccc3cc12
InChIInChI=1S/3C17H11N4.2C17H9N4.2C16H10N5.7C14H12N2.7Ir/c1-20-8-5-11-9-16-13(10-15(11)20)12-3-2-6-18-17(12)14-4-7-19-21(14)16;1-20-8-5-11-9-13-12-3-2-6-18-17(12)14-4-7-19-21(14)16(13)10-15(11)20;1-20-9-11-7-14-13-3-2-5-18-17(13)15-4-6-19-21(15)16(14)8-12(11)10-20;1-3-11-9-16-13(10-14(11)18-6-1)12-4-2-7-19-17(12)15-5-8-20-21(15)16;1-2-13-14-8-12-10-18-6-3-11(12)9-16(14)21-15(4-7-20-21)17(13)19-5-1;1-20-9-18-12-8-14-11(7-15(12)20)10-3-2-5-17-16(10)13-4-6-19-21(13)14;1-20-9-18-12-7-11-10-3-2-5-17-16(10)13-4-6-19-21(13)14(11)8-15(12)20;7*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;;;/h3*2-3,5-10H,1H3;1-4,6-10H;1-3,5-10H;2*2-3,5-9H,1H3;7*2-7,9-11H,1H3;;;;;;;/q7*-1;7*-2;7*+3
InChIKeyDAKQDVSBCBSODK-UHFFFAOYSA-N
MW4700.43 g/mol
LogP44.54
Rot. Bonds7

About CID 159700232

CID 159700232 (PubChem CID 159700232) has the molecular formula C215H155Ir7N44 and a molecular weight of 4700.43 g/mol.

Molecular Properties

Compound NameCID 159700232
PubChem CID159700232
Molecular FormulaC215H155Ir7N44
Molecular Weight4700.43 g/mol
Exact Mass4703.09
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.Cn1cc2cc3c4cccnc4c4[c-]cnn4c3cc2c1.Cn1ccc2cc3c(cc21)c1cccnc1c1[c-]cnn13.Cn1ccc2cc3c4cccnc4c4[c-]cnn4c3cc21.Cn1cnc2cc3c(cc21)c1cccnc1c1[c-]cnn13.Cn1cnc2cc3c4cccnc4c4[c-]cnn4c3cc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cnn2c1c1ncccc1c1cc3cnccc3cc12.[c-]1cnn2c1c1ncccc1c1cc3ncccc3cc12
InChIInChI=1S/3C17H11N4.2C17H9N4.2C16H10N5.7C14H12N2.7Ir/c1-20-8-5-11-9-16-13(10-15(11)20)12-3-2-6-18-17(12)14-4-7-19-21(14)16;1-20-8-5-11-9-13-12-3-2-6-18-17(12)14-4-7-19-21(14)16(13)10-15(11)20;1-20-9-11-7-14-13-3-2-5-18-17(13)15-4-6-19-21(15)16(14)8-12(11)10-20;1-3-11-9-16-13(10-14(11)18-6-1)12-4-2-7-19-17(12)15-5-8-20-21(15)16;1-2-13-14-8-12-10-18-6-3-11(12)9-16(14)21-15(4-7-20-21)17(13)19-5-1;1-20-9-18-12-8-14-11(7-15(12)20)10-3-2-5-17-16(10)13-4-6-19-21(13)14;1-20-9-18-12-7-11-10-3-2-5-17-16(10)13-4-6-19-21(13)14(11)8-15(12)20;7*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;;;/h3*2-3,5-10H,1H3;1-4,6-10H;1-3,5-10H;2*2-3,5-9H,1H3;7*2-7,9-11H,1H3;;;;;;;/q7*-1;7*-2;7*+3
InChIKeyDAKQDVSBCBSODK-UHFFFAOYSA-N
XLogP44.54
TPSA332.90 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds7
Heavy Atoms266
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004700.43
LogP ≤ 544.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Analyze CID 159700232 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159700232?
The IUPAC name of CID 159700232 (CID 159700232) is not available.
What is the SMILES notation for CID 159700232?
The canonical SMILES for CID 159700232 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.Cn1cc2cc3c4cccnc4c4[c-]cnn4c3cc2c1.Cn1ccc2cc3c(cc21)c1cccnc1c1[c-]cnn13.Cn1ccc2cc3c4cccnc4c4[c-]cnn4c3cc21.Cn1cnc2cc3c(cc21)c1cccnc1c1[c-]cnn13.Cn1cnc2cc3c4cccnc4c4[c-]cnn4c3cc21.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1cnn2c1c1ncccc1c1cc3cnccc3cc12.[c-]1cnn2c1c1ncccc1c1cc3ncccc3cc12.
What is the InChIKey of CID 159700232?
The InChIKey is DAKQDVSBCBSODK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C17H11N4.2C17H9N4.2C16H10N5.7C14H12N2.7Ir/c1-20-8-5-11-9-16-13(10-15(11)20)12-3-2-6-18-17(12)14-4-7-19-21(14)16;1-20-8-5-11-9-13-12-3-2-6-18-17(12)14-4-7-19-21(14)16(13)10-15(11)20;1-20-9-11-7-14-13-3-2-5-18-17(13)15-4-6-19-21(15)16(14)8-12(11)10-20;1-3-11-9-16-13(10-14(11)18-6-1)12-4-2-7-19-17(12)15-5-8-20-21(15)16;1-2-13-14-8-12-10-18-6-3-11(12)9-16(14)21-15(4-7-20-21)17(13)19-5-1;1-20-9-18-12-8-14-11(7-15(12)20)10-3-2-5-17-16(10)13-4-6-19-21(13)14;1-20-9-18-12-7-11-10-3-2-5-17-16(10)13-4-6-19-21(13)14(11)8-15(12)20;7*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;;;/h3*2-3,5-10H,1H3;1-4,6-10H;1-3,5-10H;2*2-3,5-9H,1H3;7*2-7,9-11H,1H3;;;;;;;/q7*-1;7*-2;7*+3.
What are the key properties of CID 159700232?
CID 159700232 has a molecular weight of 4700.43 g/mol, XLogP of 44.54, 7 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159700232 is sourced from PubChem (CID 159700232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).