CID 158832066

C140H152BBrN2O10S2 — CID 158832066

About CID 158832066

CID 158832066 (PubChem CID 158832066) has the molecular formula C140H152BBrN2O10S2 and a molecular weight of 2177.61 g/mol.

Molecular Properties

• Compound Name: CID 158832066
• PubChem CID: 158832066
• Molecular Formula: C140H152BBrN2O10S2
• Molecular Weight: 2177.61 g/mol
• Exact Mass: 2175.02
• IUPAC Name: —
• SMILES: CC(C)(O)C(C)(C)O.CCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(OCCCCCC)cc4)cc3)c3ccc(-c4cc(CCCCCC)c(-c5ccc(-c6cc7ccc(C=O)cc7o6)cc5)s4)cc3)cc2)cc1.CCCCCCc1cc(Br)sc1-c1ccc(-c2cc3ccc(C=O)cc3o2)cc1.[B]c1ccc(N(c2ccc(-c3ccc(OCCCCCC)cc3)cc2)c2ccc(-c3ccc(OCCCCCC)cc3)cc2)cc1
• InChI: InChI=1S/C67H69NO4S.C42H46BNO2.C25H23BrO2S.C6H14O2/c1-4-7-10-13-16-58-47-66(73-67(58)56-21-19-54(20-22-56)65-46-57-18-17-49(48-69)45-64(57)72-65)55-27-37-61(38-28-55)68(59-33-23-50(24-34-59)52-29-39-62(40-30-52)70-43-14-11-8-5-2)60-35-25-51(26-36-60)53-31-41-63(42-32-53)71-44-15-12-9-6-3;1-3-5-7-9-31-45-41-27-15-35(16-28-41)33-11-21-38(22-12-33)44(40-25-19-37(43)20-26-40)39-23-13-34(14-24-39)36-17-29-42(30-18-36)46-32-10-8-6-4-2;1-2-3-4-5-6-21-15-24(26)29-25(21)19-11-9-18(10-12-19)23-14-20-8-7-17(16-27)13-22(20)28-23;1-5(2,7)6(3,4)8/h17-42,45-48H,4-16,43-44H2,1-3H3;11-30H,3-10,31-32H2,1-2H3;7-16H,2-6H2,1H3;7-8H,1-4H3
• InChIKey: NMBUHJPRANTTKY-UHFFFAOYSA-N
• XLogP: 40.41
• TPSA: 144.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 52
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2177.61
LogP ≤ 5	40.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158832066?

The IUPAC name of CID 158832066 (CID 158832066) is not available.

What is the SMILES notation for CID 158832066?

The canonical SMILES for CID 158832066 is CC(C)(O)C(C)(C)O.CCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(OCCCCCC)cc4)cc3)c3ccc(-c4cc(CCCCCC)c(-c5ccc(-c6cc7ccc(C=O)cc7o6)cc5)s4)cc3)cc2)cc1.CCCCCCc1cc(Br)sc1-c1ccc(-c2cc3ccc(C=O)cc3o2)cc1.[B]c1ccc(N(c2ccc(-c3ccc(OCCCCCC)cc3)cc2)c2ccc(-c3ccc(OCCCCCC)cc3)cc2)cc1.

What is the InChIKey of CID 158832066?

The InChIKey is NMBUHJPRANTTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H69NO4S.C42H46BNO2.C25H23BrO2S.C6H14O2/c1-4-7-10-13-16-58-47-66(73-67(58)56-21-19-54(20-22-56)65-46-57-18-17-49(48-69)45-64(57)72-65)55-27-37-61(38-28-55)68(59-33-23-50(24-34-59)52-29-39-62(40-30-52)70-43-14-11-8-5-2)60-35-25-51(26-36-60)53-31-41-63(42-32-53)71-44-15-12-9-6-3;1-3-5-7-9-31-45-41-27-15-35(16-28-41)33-11-21-38(22-12-33)44(40-25-19-37(43)20-26-40)39-23-13-34(14-24-39)36-17-29-42(30-18-36)46-32-10-8-6-4-2;1-2-3-4-5-6-21-15-24(26)29-25(21)19-11-9-18(10-12-19)23-14-20-8-7-17(16-27)13-22(20)28-23;1-5(2,7)6(3,4)8/h17-42,45-48H,4-16,43-44H2,1-3H3;11-30H,3-10,31-32H2,1-2H3;7-16H,2-6H2,1H3;7-8H,1-4H3.

What are the key properties of CID 158832066?

CID 158832066 has a molecular weight of 2177.61 g/mol, XLogP of 40.41, 52 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158832066 is sourced from PubChem (CID 158832066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).