CID 140847982

C32H50BN7O6S — CID 140847982

About CID 140847982

CID 140847982 (PubChem CID 140847982) has the molecular formula C32H50BN7O6S and a molecular weight of 671.67 g/mol.

Molecular Properties

• Compound Name: CID 140847982
• PubChem CID: 140847982
• Molecular Formula: C32H50BN7O6S
• Molecular Weight: 671.67 g/mol
• Exact Mass: 671.36
• IUPAC Name: —
• SMILES: [B][C@@H]1[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4cnc(N)s4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC
• InChI: InChI=1S/C32H50BN7O6S/c1-9-24-32(7)27(40(30(43)46-32)13-11-10-12-39-17-22(37-38-39)23-16-36-29(34)47-23)21(5)35-15-18(2)14-31(6,44-8)26(33)19(3)25(41)20(4)28(42)45-24/h16-21,24,26-27,35H,9-15H2,1-8H3,(H2,34,36)/t18-,19+,20-,21-,24-,26-,27-,31-,32-/m1/s1
• InChIKey: VPKYJLFTTBSLSJ-DISMCFAJSA-N
• XLogP: 3.89
• TPSA: 163.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.67
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 140847982?

The IUPAC name of CID 140847982 (CID 140847982) is not available.

What is the SMILES notation for CID 140847982?

The canonical SMILES for CID 140847982 is [B][C@@H]1[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4cnc(N)s4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC.

What is the InChIKey of CID 140847982?

The InChIKey is VPKYJLFTTBSLSJ-DISMCFAJSA-N. The full InChI is InChI=1S/C32H50BN7O6S/c1-9-24-32(7)27(40(30(43)46-32)13-11-10-12-39-17-22(37-38-39)23-16-36-29(34)47-23)21(5)35-15-18(2)14-31(6,44-8)26(33)19(3)25(41)20(4)28(42)45-24/h16-21,24,26-27,35H,9-15H2,1-8H3,(H2,34,36)/t18-,19+,20-,21-,24-,26-,27-,31-,32-/m1/s1.

What are the key properties of CID 140847982?

CID 140847982 has a molecular weight of 671.67 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 140847982 is sourced from PubChem (CID 140847982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).