CID 167531625

C127H78N9OSe3 — CID 167531625

About CID 167531625

CID 167531625 (PubChem CID 167531625) has the molecular formula C127H78N9OSe3 and a molecular weight of 1994.03 g/mol.

Molecular Properties

• Compound Name: CID 167531625
• PubChem CID: 167531625
• Molecular Formula: C127H78N9OSe3
• Molecular Weight: 1994.03 g/mol
• Exact Mass: 1995.45
• IUPAC Name: —
• SMILES: [2H]c1c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])cc(-c2c([2H])c([2H])c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)c2[Se])c([2H])c1[2H].c1ccc(-c2nc(-c3cc(-c4ccc5c(c4)[se]c4c(-c6ccccc6)cccc45)c4ccccc4c3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5cc(-c6cccc7c6[se]c6ccccc67)ccc54)c3)n2)cc1
• InChI: InChI=1S/C49H29N3OSe.C41H25N3Se.C37H24N3Se/c1-3-13-30(14-4-1)36-20-11-21-38-37-26-25-33(29-44(37)54-46(36)38)41-28-34(27-32-17-7-8-18-35(32)41)48-50-47(31-15-5-2-6-16-31)51-49(52-48)40-22-12-24-43-45(40)39-19-9-10-23-42(39)53-43;1-3-10-26(11-4-1)39-42-40(27-12-5-2-6-13-27)44-41(43-39)31-21-23-33-29(25-31)19-18-28-24-30(20-22-32(28)33)34-15-9-16-36-35-14-7-8-17-37(35)45-38(34)36;41-34-32(30-18-9-17-29(23-30)25-11-3-1-4-12-25)19-10-20-33(34)37-39-35(27-14-5-2-6-15-27)38-36(40-37)31-22-21-26-13-7-8-16-28(26)24-31/h1-29H;1-25H;1-24H/i;;1D,3D,4D,9D,10D,11D,12D,17D,18D,19D,20D
• InChIKey: YRULQHZMBYBBMT-UNCFVPBPSA-N
• XLogP: 30.99
• TPSA: 129.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1994.03
LogP ≤ 5	30.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 167531625?

The IUPAC name of CID 167531625 (CID 167531625) is not available.

What is the SMILES notation for CID 167531625?

The canonical SMILES for CID 167531625 is [2H]c1c(-c2c([2H])c([2H])c([2H])c([2H])c2[2H])cc(-c2c([2H])c([2H])c([2H])c(-c3nc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)c2[Se])c([2H])c1[2H].c1ccc(-c2nc(-c3cc(-c4ccc5c(c4)[se]c4c(-c6ccccc6)cccc45)c4ccccc4c3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(ccc5cc(-c6cccc7c6[se]c6ccccc67)ccc54)c3)n2)cc1.

What is the InChIKey of CID 167531625?

The InChIKey is YRULQHZMBYBBMT-UNCFVPBPSA-N. The full InChI is InChI=1S/C49H29N3OSe.C41H25N3Se.C37H24N3Se/c1-3-13-30(14-4-1)36-20-11-21-38-37-26-25-33(29-44(37)54-46(36)38)41-28-34(27-32-17-7-8-18-35(32)41)48-50-47(31-15-5-2-6-16-31)51-49(52-48)40-22-12-24-43-45(40)39-19-9-10-23-42(39)53-43;1-3-10-26(11-4-1)39-42-40(27-12-5-2-6-13-27)44-41(43-39)31-21-23-33-29(25-31)19-18-28-24-30(20-22-32(28)33)34-15-9-16-36-35-14-7-8-17-37(35)45-38(34)36;41-34-32(30-18-9-17-29(23-30)25-11-3-1-4-12-25)19-10-20-33(34)37-39-35(27-14-5-2-6-15-27)38-36(40-37)31-22-21-26-13-7-8-16-28(26)24-31/h1-29H;1-25H;1-24H/i;;1D,3D,4D,9D,10D,11D,12D,17D,18D,19D,20D.

What are the key properties of CID 167531625?

CID 167531625 has a molecular weight of 1994.03 g/mol, XLogP of 30.99, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167531625 is sourced from PubChem (CID 167531625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).