CID 157183261

C145H209B3Br7F3N5O6S16 — CID 157183261

About CID 157183261

CID 157183261 (PubChem CID 157183261) has the molecular formula C145H209B3Br7F3N5O6S16 and a molecular weight of 3283.14 g/mol.

Molecular Properties

• Compound Name: CID 157183261
• PubChem CID: 157183261
• Molecular Formula: C145H209B3Br7F3N5O6S16
• Molecular Weight: 3283.14 g/mol
• Exact Mass: 3273.64
• IUPAC Name: —
• SMILES: BrBr.Brc1ccc(-c2ccc(Br)s2)s1.Brc1ccc(Br)c2nsnc12.C.C.C1CCOC1.C1CCOC1.CCCCCCCCc1ccsc1.CCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(B4OC(C)(C)C(C)(C)O4)cc3CCCCCCCC)s2)s1.CCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sccc3CCCCCCCC)s2)s1.CCCCCCCCc1ccsc1B1OC(C)(C)C(C)(C)O1.CCCCCCCCc1ccsc1Br.[2H]CF.[2H]CF.[2H]CF.[B]=NS.c1ccc2nsnc2c1
• InChI: InChI=1S/C38H53BO2S4.C32H42S4.C18H31BO2S.C12H19BrS.C12H20S.C8H4Br2S2.C6H2Br2N2S.C6H4N2S.2C4H8O.3CH3F.2CH4.BHNS.Br2/c1-7-9-11-13-15-17-19-28-25-26-42-35(28)32-23-21-30(43-32)31-22-24-33(44-31)36-29(20-18-16-14-12-10-8-2)27-34(45-36)39-40-37(3,4)38(5,6)41-39;1-3-5-7-9-11-13-15-25-21-23-33-31(25)29-19-17-27(35-29)28-18-20-30(36-28)32-26(22-24-34-32)16-14-12-10-8-6-4-2;1-6-7-8-9-10-11-12-15-13-14-22-16(15)19-20-17(2,3)18(4,5)21-19;1-2-3-4-5-6-7-8-11-9-10-14-12(11)13;1-2-3-4-5-6-7-8-12-9-10-13-11-12;9-7-3-1-5(11-7)6-2-4-8(10)12-6;7-3-1-2-4(8)6-5(3)9-11-10-6;1-2-4-6-5(3-1)7-9-8-6;2*1-2-4-5-3-1;3*1-2;;;1-2-3;1-2/h21-27H,7-20H2,1-6H3;17-24H,3-16H2,1-2H3;13-14H,6-12H2,1-5H3;9-10H,2-8H2,1H3;9-11H,2-8H2,1H3;1-4H;1-2H;1-4H;2*1-4H2;3*1H3;2*1H4;3H;/i;;;;;;;;;;3*1D
• InChIKey: VWOFTPJYAIXMFT-POHHGYEMSA-N
• XLogP: 57.20
• TPSA: 119.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 58
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3283.14
LogP ≤ 5	57.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157183261?

The IUPAC name of CID 157183261 (CID 157183261) is not available.

What is the SMILES notation for CID 157183261?

The canonical SMILES for CID 157183261 is BrBr.Brc1ccc(-c2ccc(Br)s2)s1.Brc1ccc(Br)c2nsnc12.C.C.C1CCOC1.C1CCOC1.CCCCCCCCc1ccsc1.CCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sc(B4OC(C)(C)C(C)(C)O4)cc3CCCCCCCC)s2)s1.CCCCCCCCc1ccsc1-c1ccc(-c2ccc(-c3sccc3CCCCCCCC)s2)s1.CCCCCCCCc1ccsc1B1OC(C)(C)C(C)(C)O1.CCCCCCCCc1ccsc1Br.[2H]CF.[2H]CF.[2H]CF.[B]=NS.c1ccc2nsnc2c1.

What is the InChIKey of CID 157183261?

The InChIKey is VWOFTPJYAIXMFT-POHHGYEMSA-N. The full InChI is InChI=1S/C38H53BO2S4.C32H42S4.C18H31BO2S.C12H19BrS.C12H20S.C8H4Br2S2.C6H2Br2N2S.C6H4N2S.2C4H8O.3CH3F.2CH4.BHNS.Br2/c1-7-9-11-13-15-17-19-28-25-26-42-35(28)32-23-21-30(43-32)31-22-24-33(44-31)36-29(20-18-16-14-12-10-8-2)27-34(45-36)39-40-37(3,4)38(5,6)41-39;1-3-5-7-9-11-13-15-25-21-23-33-31(25)29-19-17-27(35-29)28-18-20-30(36-28)32-26(22-24-34-32)16-14-12-10-8-6-4-2;1-6-7-8-9-10-11-12-15-13-14-22-16(15)19-20-17(2,3)18(4,5)21-19;1-2-3-4-5-6-7-8-11-9-10-14-12(11)13;1-2-3-4-5-6-7-8-12-9-10-13-11-12;9-7-3-1-5(11-7)6-2-4-8(10)12-6;7-3-1-2-4(8)6-5(3)9-11-10-6;1-2-4-6-5(3-1)7-9-8-6;2*1-2-4-5-3-1;3*1-2;;;1-2-3;1-2/h21-27H,7-20H2,1-6H3;17-24H,3-16H2,1-2H3;13-14H,6-12H2,1-5H3;9-10H,2-8H2,1H3;9-11H,2-8H2,1H3;1-4H;1-2H;1-4H;2*1-4H2;3*1H3;2*1H4;3H;/i;;;;;;;;;;3*1D;;;;.

What are the key properties of CID 157183261?

CID 157183261 has a molecular weight of 3283.14 g/mol, XLogP of 57.20, 58 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157183261 is sourced from PubChem (CID 157183261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).