CID 158463328

C60H69B3IN8O3P3S2 — CID 158463328

About CID 158463328

CID 158463328 (PubChem CID 158463328) has the molecular formula C60H69B3IN8O3P3S2 and a molecular weight of 1268.67 g/mol.

Molecular Properties

• Compound Name: CID 158463328
• PubChem CID: 158463328
• Molecular Formula: C60H69B3IN8O3P3S2
• Molecular Weight: 1268.67 g/mol
• Exact Mass: 1268.36
• IUPAC Name: —
• SMILES: C.C.C.C.C.C.Cc1ccc(-c2nc3cc4nc(C)oc4cc3o2)cc1.Cc1ccc(-c2nc3cc4sc(C)nc4cc3s2)cc1.Cc1ccc(-c2nc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3[nH]2)cc1.[3H]P[B].[B]P=O.[B]PI
• InChI: InChI=1S/C22H18N4.C16H12N2O2.C16H12N2S2.6CH4.BHIP.BOP.BH2P/c1-13-3-5-15(6-4-13)22-25-19-10-8-17(12-21(19)26-22)16-7-9-18-20(11-16)24-14(2)23-18;1-9-3-5-11(6-4-9)16-18-13-7-12-14(8-15(13)20-16)19-10(2)17-12;1-9-3-5-11(6-4-9)16-18-13-8-14-12(7-15(13)20-16)17-10(2)19-14;;;;;;;2*1-3-2;1-2/h3-12H,1-2H3,(H,23,24)(H,25,26);2*3-8H,1-2H3;6*1H4;3H;;2H2/i;;;;;;;;;;;2T
• InChIKey: ICZRAJGKJWYYBE-QUCPGTAESA-N
• XLogP: 20.05
• TPSA: 152.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.67
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158463328?

The IUPAC name of CID 158463328 (CID 158463328) is not available.

What is the SMILES notation for CID 158463328?

The canonical SMILES for CID 158463328 is C.C.C.C.C.C.Cc1ccc(-c2nc3cc4nc(C)oc4cc3o2)cc1.Cc1ccc(-c2nc3cc4sc(C)nc4cc3s2)cc1.Cc1ccc(-c2nc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3[nH]2)cc1.[3H]P[B].[B]P=O.[B]PI.

What is the InChIKey of CID 158463328?

The InChIKey is ICZRAJGKJWYYBE-QUCPGTAESA-N. The full InChI is InChI=1S/C22H18N4.C16H12N2O2.C16H12N2S2.6CH4.BHIP.BOP.BH2P/c1-13-3-5-15(6-4-13)22-25-19-10-8-17(12-21(19)26-22)16-7-9-18-20(11-16)24-14(2)23-18;1-9-3-5-11(6-4-9)16-18-13-7-12-14(8-15(13)20-16)19-10(2)17-12;1-9-3-5-11(6-4-9)16-18-13-8-14-12(7-15(13)20-16)17-10(2)19-14;;;;;;;2*1-3-2;1-2/h3-12H,1-2H3,(H,23,24)(H,25,26);2*3-8H,1-2H3;6*1H4;3H;;2H2/i;;;;;;;;;;;2T.

What are the key properties of CID 158463328?

CID 158463328 has a molecular weight of 1268.67 g/mol, XLogP of 20.05, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158463328 is sourced from PubChem (CID 158463328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).