CID 167685268

C140H85N8Se3 — CID 167685268

About CID 167685268

CID 167685268 (PubChem CID 167685268) has the molecular formula C140H85N8Se3 and a molecular weight of 2132.25 g/mol.

Molecular Properties

• Compound Name: CID 167685268
• PubChem CID: 167685268
• Molecular Formula: C140H85N8Se3
• Molecular Weight: 2132.25 g/mol
• Exact Mass: 2133.54
• IUPAC Name: —
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c4c3[se]c3c(-c5ccc6c(ccc7c8ccccc8ccc67)c5)c([2H])c([2H])c([2H])c34)n2)c([2H])c1[2H].[Se]c1c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cccc1-c1ccccc1-c1ccc2c(ccc3c4ccccc4ccc23)c1.c1ccc(-c2cccc3c2[se]c2c(-c4nc5ccccc5nc4-c4ccc5c(ccc6c7ccccc7ccc56)c4)cccc23)cc1
• InChI: InChI=1S/C51H32N3Se.C45H27N3Se.C44H26N2Se/c55-48-43(36-18-11-19-39(32-36)51-53-49(34-14-3-1-4-15-34)52-50(54-51)35-16-5-2-6-17-35)23-12-24-47(48)44-22-10-9-21-41(44)37-26-28-42-38(31-37)27-30-45-40-20-8-7-13-33(40)25-29-46(42)45;1-3-12-29(13-4-1)43-46-44(30-14-5-2-6-15-30)48-45(47-43)40-20-10-19-39-38-18-9-17-35(41(38)49-42(39)40)32-22-24-34-31(27-32)23-26-36-33-16-8-7-11-28(33)21-25-37(34)36;1-2-10-27(11-3-1)33-14-8-15-36-37-16-9-17-38(44(37)47-43(33)36)42-41(45-39-18-6-7-19-40(39)46-42)30-22-23-32-29(26-30)21-25-34-31-13-5-4-12-28(31)20-24-35(32)34/h1-32H;1-27H;1-26H/i;1D,2D,3D,4D,5D,6D,9D,10D,12D,13D,14D,15D,17D,18D,19D,20D
• InChIKey: VSOUWWRZLNAFLK-PHKFNHOHSA-N
• XLogP: 34.94
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2132.25
LogP ≤ 5	34.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167685268?

The IUPAC name of CID 167685268 (CID 167685268) is not available.

What is the SMILES notation for CID 167685268?

The canonical SMILES for CID 167685268 is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])nc(-c3c([2H])c([2H])c([2H])c4c3[se]c3c(-c5ccc6c(ccc7c8ccccc8ccc67)c5)c([2H])c([2H])c([2H])c34)n2)c([2H])c1[2H].[Se]c1c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cccc1-c1ccccc1-c1ccc2c(ccc3c4ccccc4ccc23)c1.c1ccc(-c2cccc3c2[se]c2c(-c4nc5ccccc5nc4-c4ccc5c(ccc6c7ccccc7ccc56)c4)cccc23)cc1.

What is the InChIKey of CID 167685268?

The InChIKey is VSOUWWRZLNAFLK-PHKFNHOHSA-N. The full InChI is InChI=1S/C51H32N3Se.C45H27N3Se.C44H26N2Se/c55-48-43(36-18-11-19-39(32-36)51-53-49(34-14-3-1-4-15-34)52-50(54-51)35-16-5-2-6-17-35)23-12-24-47(48)44-22-10-9-21-41(44)37-26-28-42-38(31-37)27-30-45-40-20-8-7-13-33(40)25-29-46(42)45;1-3-12-29(13-4-1)43-46-44(30-14-5-2-6-15-30)48-45(47-43)40-20-10-19-39-38-18-9-17-35(41(38)49-42(39)40)32-22-24-34-31(27-32)23-26-36-33-16-8-7-11-28(33)21-25-37(34)36;1-2-10-27(11-3-1)33-14-8-15-36-37-16-9-17-38(44(37)47-43(33)36)42-41(45-39-18-6-7-19-40(39)46-42)30-22-23-32-29(26-30)21-25-34-31-13-5-4-12-28(31)20-24-35(32)34/h1-32H;1-27H;1-26H/i;1D,2D,3D,4D,5D,6D,9D,10D,12D,13D,14D,15D,17D,18D,19D,20D;.

What are the key properties of CID 167685268?

CID 167685268 has a molecular weight of 2132.25 g/mol, XLogP of 34.94, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167685268 is sourced from PubChem (CID 167685268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).