CID 162232845

C129H136IN2O4S5VZn-5 — CID 162232845

About CID 162232845

CID 162232845 (PubChem CID 162232845) has the molecular formula C129H136IN2O4S5VZn-5 and a molecular weight of 2182.09 g/mol.

Molecular Properties

• Compound Name: CID 162232845
• PubChem CID: 162232845
• Molecular Formula: C129H136IN2O4S5VZn-5
• Molecular Weight: 2182.09 g/mol
• Exact Mass: 2178.69
• IUPAC Name: —
• SMILES: CCCCCCCCC(CCCCCC)c1c2[c-]c(c(C#Cc3c4ccccc4c(C#Cc4cc(C)c(/C=C5\SC(=S)N(CC)C5=O)cc4OCCCCCC)c4ccccc34)c3ccc([cH-]3)c(C(CCCCCC)CCCCCCCC)c3[c-]c(c(C#Cc4c5ccccc5c(C#Cc5cc(OCCCCCC)c(/C=C6\SC(=S)N(CC)C6=O)cc5C)c5ccccc45)c4ccc1[cH-]4)C=C3)C=C2.S=[C-]I.[V].[Zn]
• InChI: InChI=1S/C128H136N2O4S4.CIS.V.Zn/c1-11-19-25-31-33-37-51-91(49-35-27-21-13-3)123-99-65-61-94(81-99)105(73-75-117-111-57-43-39-53-107(111)115(108-54-40-44-58-112(108)117)71-69-93-85-120(134-78-48-30-24-16-6)104(80-89(93)9)88-122-126(132)130(18-8)128(136)138-122)95-62-66-100(82-95)124(92(50-36-28-22-14-4)52-38-34-32-26-20-12-2)102-68-64-97(84-102)106(96-63-67-101(123)83-96)74-76-118-113-59-45-41-55-109(113)116(110-56-42-46-60-114(110)118)72-70-98-79-90(10)103(86-119(98)133-77-47-29-23-15-5)87-121-125(131)129(17-7)127(135)137-121;2-1-3;;/h39-46,53-68,79-81,84-88,91-92H,11-38,47-52,77-78H2,1-10H3;;;/q-4;-1;;/b105-94-,105-95-,106-96-,106-97-,121-87-,122-88-,123-99-,123-101-,124-100-,124-102-
• InChIKey: OYKXSTGKLULYDB-YHJBREQOSA-N
• XLogP: 36.30
• TPSA: 59.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2182.09
LogP ≤ 5	36.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162232845?

The IUPAC name of CID 162232845 (CID 162232845) is not available.

What is the SMILES notation for CID 162232845?

The canonical SMILES for CID 162232845 is CCCCCCCCC(CCCCCC)c1c2[c-]c(c(C#Cc3c4ccccc4c(C#Cc4cc(C)c(/C=C5\SC(=S)N(CC)C5=O)cc4OCCCCCC)c4ccccc34)c3ccc([cH-]3)c(C(CCCCCC)CCCCCCCC)c3[c-]c(c(C#Cc4c5ccccc5c(C#Cc5cc(OCCCCCC)c(/C=C6\SC(=S)N(CC)C6=O)cc5C)c5ccccc45)c4ccc1[cH-]4)C=C3)C=C2.S=[C-]I.[V].[Zn].

What is the InChIKey of CID 162232845?

The InChIKey is OYKXSTGKLULYDB-YHJBREQOSA-N. The full InChI is InChI=1S/C128H136N2O4S4.CIS.V.Zn/c1-11-19-25-31-33-37-51-91(49-35-27-21-13-3)123-99-65-61-94(81-99)105(73-75-117-111-57-43-39-53-107(111)115(108-54-40-44-58-112(108)117)71-69-93-85-120(134-78-48-30-24-16-6)104(80-89(93)9)88-122-126(132)130(18-8)128(136)138-122)95-62-66-100(82-95)124(92(50-36-28-22-14-4)52-38-34-32-26-20-12-2)102-68-64-97(84-102)106(96-63-67-101(123)83-96)74-76-118-113-59-45-41-55-109(113)116(110-56-42-46-60-114(110)118)72-70-98-79-90(10)103(86-119(98)133-77-47-29-23-15-5)87-121-125(131)129(17-7)127(135)137-121;2-1-3;;/h39-46,53-68,79-81,84-88,91-92H,11-38,47-52,77-78H2,1-10H3;;;/q-4;-1;;/b105-94-,105-95-,106-96-,106-97-,121-87-,122-88-,123-99-,123-101-,124-100-,124-102-;;;.

What are the key properties of CID 162232845?

CID 162232845 has a molecular weight of 2182.09 g/mol, XLogP of 36.30, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162232845 is sourced from PubChem (CID 162232845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).