CID 165013760

C74H100B15N8O16PS2 — CID 165013760

About CID 165013760

CID 165013760 (PubChem CID 165013760) has the molecular formula C74H100B15N8O16PS2 and a molecular weight of 1614.94 g/mol.

Molecular Properties

• Compound Name: CID 165013760
• PubChem CID: 165013760
• Molecular Formula: C74H100B15N8O16PS2
• Molecular Weight: 1614.94 g/mol
• Exact Mass: 1616.78
• IUPAC Name: —
• SMILES: [B]B=S(=B[B])(B([B])[B])C(=O)CCC(=O)C(CC(C)C)NC(=O)C(CC(=O)CNC(=O)CCC(NC(=O)C(N)CCC(=O)NCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(=O)P([B])C)C(=O)NCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(=O)S(=B[B])(=B[B])B([B])[B])Cc1ccccc1
• InChI: InChI=1S/C74H100B15N8O16PS2/c1-45(2)33-59(62(101)25-30-67(106)114(7)83)95-70(109)51(36-48-17-11-8-12-18-48)39-54(98)42-91-65(104)28-23-57(90)73(112)94-58(74(113)93-44-56(100)41-53(38-50-21-15-10-16-22-50)72(111)97-61(35-47(5)6)64(103)27-32-69(108)116(86-77,87-78)89(81)82)24-29-66(105)92-43-55(99)40-52(37-49-19-13-9-14-20-49)71(110)96-60(34-46(3)4)63(102)26-31-68(107)115(84-75,85-76)88(79)80/h8-22,45-47,51-53,57-61H,23-44,90H2,1-7H3,(H,91,104)(H,92,105)(H,93,113)(H,94,112)(H,95,109)(H,96,110)(H,97,111)
• InChIKey: VSGCUEFZBUCTRR-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 383.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 54
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1614.94
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 165013760?

The IUPAC name of CID 165013760 (CID 165013760) is not available.

What is the SMILES notation for CID 165013760?

The canonical SMILES for CID 165013760 is [B]B=S(=B[B])(B([B])[B])C(=O)CCC(=O)C(CC(C)C)NC(=O)C(CC(=O)CNC(=O)CCC(NC(=O)C(N)CCC(=O)NCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(=O)P([B])C)C(=O)NCC(=O)CC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)CCC(=O)S(=B[B])(=B[B])B([B])[B])Cc1ccccc1.

What is the InChIKey of CID 165013760?

The InChIKey is VSGCUEFZBUCTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H100B15N8O16PS2/c1-45(2)33-59(62(101)25-30-67(106)114(7)83)95-70(109)51(36-48-17-11-8-12-18-48)39-54(98)42-91-65(104)28-23-57(90)73(112)94-58(74(113)93-44-56(100)41-53(38-50-21-15-10-16-22-50)72(111)97-61(35-47(5)6)64(103)27-32-69(108)116(86-77,87-78)89(81)82)24-29-66(105)92-43-55(99)40-52(37-49-19-13-9-14-20-49)71(110)96-60(34-46(3)4)63(102)26-31-68(107)115(84-75,85-76)88(79)80/h8-22,45-47,51-53,57-61H,23-44,90H2,1-7H3,(H,91,104)(H,92,105)(H,93,113)(H,94,112)(H,95,109)(H,96,110)(H,97,111).

What are the key properties of CID 165013760?

CID 165013760 has a molecular weight of 1614.94 g/mol, XLogP of 0.64, 54 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165013760 is sourced from PubChem (CID 165013760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).