CID 159739302

C70H53BIN6 — CID 159739302

About CID 159739302

CID 159739302 (PubChem CID 159739302) has the molecular formula C70H53BIN6 and a molecular weight of 1115.95 g/mol.

Molecular Properties

• Compound Name: CID 159739302
• PubChem CID: 159739302
• Molecular Formula: C70H53BIN6
• Molecular Weight: 1115.95 g/mol
• Exact Mass: 1115.35
• IUPAC Name: —
• SMILES: C.Cc1ccc(-n2c3ccccc3c3c4[nH]c5ccccc5c4c4c(c5ccccc5n4-c4ccc(C)cc4)c32)cc1.Cc1ccc(I)cc1.[B].c1ccc2c(c1)[nH]c1c2c2[nH]c3ccccc3c2c2[nH]c3ccccc3c12
• InChI: InChI=1S/C38H27N3.C24H15N3.C7H7I.CH4.B/c1-23-15-19-25(20-16-23)40-31-13-7-4-10-28(31)34-36-33(27-9-3-6-12-30(27)39-36)37-35(38(34)40)29-11-5-8-14-32(29)41(37)26-21-17-24(2)18-22-26;1-4-10-16-13(7-1)19-22(25-16)20-15-9-3-6-12-18(15)27-24(20)21-14-8-2-5-11-17(14)26-23(19)21;1-6-2-4-7(8)5-3-6;;/h3-22,39H,1-2H3;1-12,25-27H;2-5H,1H3;1H4
• InChIKey: OGZNQUAJUDKWHS-UHFFFAOYSA-N
• XLogP: 19.58
• TPSA: 73.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.95
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159739302?

The IUPAC name of CID 159739302 (CID 159739302) is not available.

What is the SMILES notation for CID 159739302?

The canonical SMILES for CID 159739302 is C.Cc1ccc(-n2c3ccccc3c3c4[nH]c5ccccc5c4c4c(c5ccccc5n4-c4ccc(C)cc4)c32)cc1.Cc1ccc(I)cc1.[B].c1ccc2c(c1)[nH]c1c2c2[nH]c3ccccc3c2c2[nH]c3ccccc3c12.

What is the InChIKey of CID 159739302?

The InChIKey is OGZNQUAJUDKWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N3.C24H15N3.C7H7I.CH4.B/c1-23-15-19-25(20-16-23)40-31-13-7-4-10-28(31)34-36-33(27-9-3-6-12-30(27)39-36)37-35(38(34)40)29-11-5-8-14-32(29)41(37)26-21-17-24(2)18-22-26;1-4-10-16-13(7-1)19-22(25-16)20-15-9-3-6-12-18(15)27-24(20)21-14-8-2-5-11-17(14)26-23(19)21;1-6-2-4-7(8)5-3-6;;/h3-22,39H,1-2H3;1-12,25-27H;2-5H,1H3;1H4;.

What are the key properties of CID 159739302?

CID 159739302 has a molecular weight of 1115.95 g/mol, XLogP of 19.58, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159739302 is sourced from PubChem (CID 159739302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).