CID 172975767

C55H65BClN7O15S3 — CID 172975767

About CID 172975767

CID 172975767 (PubChem CID 172975767) has the molecular formula C55H65BClN7O15S3 and a molecular weight of 1206.62 g/mol.

Molecular Properties

• Compound Name: CID 172975767
• PubChem CID: 172975767
• Molecular Formula: C55H65BClN7O15S3
• Molecular Weight: 1206.62 g/mol
• Exact Mass: 1205.35
• IUPAC Name: —
• SMILES: [B]OC(=O)[C@@]1(SCCN(C(=O)OC(C)(C)C)C(=O)/C(=N\N2CCOCC2)c2ccc(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)c2Cl)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(N)n3)[C@H]2S1
• InChI: InChI=1S/C55H65BClN7O15S3/c1-52(2,3)76-48(68)54(7,8)79-61-43(38-30-80-50(58)59-38)39(65)27-37-45(66)64-31-55(49(69)78-56,82-47(37)64)81-26-23-63(51(70)77-53(4,5)6)46(67)42(60-62-21-24-73-25-22-62)36-19-20-40(74-28-32-11-15-34(71-9)16-12-32)44(41(36)57)75-29-33-13-17-35(72-10)18-14-33/h11-20,30,37,47H,21-29,31H2,1-10H3,(H2,58,59)/b60-42-,61-43-/t37-,47-,55-/m1/s1
• InChIKey: YMBWTRABKFXORR-JWUKENJFSA-N
• XLogP: 7.44
• TPSA: 258.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.62
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 172975767?

The IUPAC name of CID 172975767 (CID 172975767) is not available.

What is the SMILES notation for CID 172975767?

The canonical SMILES for CID 172975767 is [B]OC(=O)[C@@]1(SCCN(C(=O)OC(C)(C)C)C(=O)/C(=N\N2CCOCC2)c2ccc(OCc3ccc(OC)cc3)c(OCc3ccc(OC)cc3)c2Cl)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3csc(N)n3)[C@H]2S1.

What is the InChIKey of CID 172975767?

The InChIKey is YMBWTRABKFXORR-JWUKENJFSA-N. The full InChI is InChI=1S/C55H65BClN7O15S3/c1-52(2,3)76-48(68)54(7,8)79-61-43(38-30-80-50(58)59-38)39(65)27-37-45(66)64-31-55(49(69)78-56,82-47(37)64)81-26-23-63(51(70)77-53(4,5)6)46(67)42(60-62-21-24-73-25-22-62)36-19-20-40(74-28-32-11-15-34(71-9)16-12-32)44(41(36)57)75-29-33-13-17-35(72-10)18-14-33/h11-20,30,37,47H,21-29,31H2,1-10H3,(H2,58,59)/b60-42-,61-43-/t37-,47-,55-/m1/s1.

What are the key properties of CID 172975767?

CID 172975767 has a molecular weight of 1206.62 g/mol, XLogP of 7.44, 23 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172975767 is sourced from PubChem (CID 172975767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).