CID 159194453

C154H190BBrClF2NaO16PS — CID 159194453

About CID 159194453

CID 159194453 (PubChem CID 159194453) has the molecular formula C154H190BBrClF2NaO16PS and a molecular weight of 2547.39 g/mol.

Molecular Properties

• Compound Name: CID 159194453
• PubChem CID: 159194453
• Molecular Formula: C154H190BBrClF2NaO16PS
• Molecular Weight: 2547.39 g/mol
• Exact Mass: 2544.23
• IUPAC Name: —
• SMILES: C.C.C1CCOC1.C1CCOC1.C=C1CC2CC(=O)CC2C1.C=C1CC2CC(C)CC2C1.C=C1CC2CC(O)CC2C1.C=C1CC2CC(Oc3ccc([C@@H]4c5ccc(OCc6ccccc6)cc5CC[C@@H]4c4ccc(F)cc4)cc3)CC2C1.C=C1CC2CC3(CC2C1)OCCO3.CCO.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)Cl)cc1.O=C1CC2CC3(CC2C1)OCCO3.Oc1ccc([C@@H]2c3ccc(OCc4ccccc4)cc3CC[C@@H]2c2ccc(F)cc2)cc1.[B].[H-].[Na+]
• InChI: InChI=1S/C38H37FO2.C29H25FO2.C19H18BrP.C11H16O2.C10H14O3.C10H16.C9H14O.C9H12O.C7H7ClO2S.2C4H8O.C2H6O.2CH4.B.Na.H/c1-25-19-30-22-35(23-31(30)20-25)41-33-14-9-28(10-15-33)38-36(27-7-12-32(39)13-8-27)17-11-29-21-34(16-18-37(29)38)40-24-26-5-3-2-4-6-26;30-24-11-6-21(7-12-24)27-16-10-23-18-26(32-19-20-4-2-1-3-5-20)15-17-28(23)29(27)22-8-13-25(31)14-9-22;1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-8-4-9-6-11(7-10(9)5-8)12-2-3-13-11;11-9-3-7-5-10(6-8(7)4-9)12-1-2-13-10;1-7-3-9-5-8(2)6-10(9)4-7;2*1-6-2-7-4-9(10)5-8(7)3-6;1-6-2-4-7(5-3-6)11(8,9)10;2*1-2-4-5-3-1;1-2-3;;;;;/h2-10,12-16,18,21,30-31,35-36,38H,1,11,17,19-20,22-24H2;1-9,11-15,17-18,27,29,31H,10,16,19H2;2-16H,1H3;9-10H,1-7H2;7-8H,1-6H2;8-10H,1,3-6H2,2H3;7-10H,1-5H2;7-8H,1-5H2;2-5H,1H3;2*1-4H2;3H,2H2,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t30?,31?,35?,36-,38+;27-,29+;;;;;;;;;;;;;;;/m11.............../s1
• InChIKey: TUORMXWUIPZEFF-WSGKEMIZSA-N
• XLogP: 32.22
• TPSA: 212.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2547.39
LogP ≤ 5	32.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159194453?

The IUPAC name of CID 159194453 (CID 159194453) is not available.

What is the SMILES notation for CID 159194453?

The canonical SMILES for CID 159194453 is C.C.C1CCOC1.C1CCOC1.C=C1CC2CC(=O)CC2C1.C=C1CC2CC(C)CC2C1.C=C1CC2CC(O)CC2C1.C=C1CC2CC(Oc3ccc([C@@H]4c5ccc(OCc6ccccc6)cc5CC[C@@H]4c4ccc(F)cc4)cc3)CC2C1.C=C1CC2CC3(CC2C1)OCCO3.CCO.CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccc(S(=O)(=O)Cl)cc1.O=C1CC2CC3(CC2C1)OCCO3.Oc1ccc([C@@H]2c3ccc(OCc4ccccc4)cc3CC[C@@H]2c2ccc(F)cc2)cc1.[B].[H-].[Na+].

What is the InChIKey of CID 159194453?

The InChIKey is TUORMXWUIPZEFF-WSGKEMIZSA-N. The full InChI is InChI=1S/C38H37FO2.C29H25FO2.C19H18BrP.C11H16O2.C10H14O3.C10H16.C9H14O.C9H12O.C7H7ClO2S.2C4H8O.C2H6O.2CH4.B.Na.H/c1-25-19-30-22-35(23-31(30)20-25)41-33-14-9-28(10-15-33)38-36(27-7-12-32(39)13-8-27)17-11-29-21-34(16-18-37(29)38)40-24-26-5-3-2-4-6-26;30-24-11-6-21(7-12-24)27-16-10-23-18-26(32-19-20-4-2-1-3-5-20)15-17-28(23)29(27)22-8-13-25(31)14-9-22;1-21(20,17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-8-4-9-6-11(7-10(9)5-8)12-2-3-13-11;11-9-3-7-5-10(6-8(7)4-9)12-1-2-13-10;1-7-3-9-5-8(2)6-10(9)4-7;2*1-6-2-7-4-9(10)5-8(7)3-6;1-6-2-4-7(5-3-6)11(8,9)10;2*1-2-4-5-3-1;1-2-3;;;;;/h2-10,12-16,18,21,30-31,35-36,38H,1,11,17,19-20,22-24H2;1-9,11-15,17-18,27,29,31H,10,16,19H2;2-16H,1H3;9-10H,1-7H2;7-8H,1-6H2;8-10H,1,3-6H2,2H3;7-10H,1-5H2;7-8H,1-5H2;2-5H,1H3;2*1-4H2;3H,2H2,1H3;2*1H4;;;/q;;;;;;;;;;;;;;;+1;-1/t30?,31?,35?,36-,38+;27-,29+;;;;;;;;;;;;;;;/m11.............../s1.

What are the key properties of CID 159194453?

CID 159194453 has a molecular weight of 2547.39 g/mol, XLogP of 32.22, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159194453 is sourced from PubChem (CID 159194453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).