CID 167661573

C76H103BBrClN16O9P2S- — CID 167661573

About CID 167661573

CID 167661573 (PubChem CID 167661573) has the molecular formula C76H103BBrClN16O9P2S- and a molecular weight of 1604.95 g/mol.

Molecular Properties

• Compound Name: CID 167661573
• PubChem CID: 167661573
• Molecular Formula: C76H103BBrClN16O9P2S-
• Molecular Weight: 1604.95 g/mol
• Exact Mass: 1602.63
• IUPAC Name: —
• SMILES: C.C=C/C(=C\C(=C\Nc1nc(Cl)ncc1Br)P(C)(C)=O)c1ncco1.CCc1cc(N)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.Cc1ccc(S(=O)(=O)O)cc1.[B-]c1cnc(Nc2cc(CC)c(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc1Nc1ccc(-c2ncco2)cc1P(C)(C)=O
• InChI: InChI=1S/C34H44BN8O3P.C19H32N4O.C15H15BrClN4O2P.C7H8O3S.CH4/c1-6-23-19-28(30(45-3)21-29(23)43-12-9-25(10-13-43)42-16-14-41(2)15-17-42)39-34-37-22-26(35)32(40-34)38-27-8-7-24(33-36-11-18-46-33)20-31(27)47(4,5)44;1-4-15-13-17(20)19(24-3)14-18(15)23-7-5-16(6-8-23)22-11-9-21(2)10-12-22;1-4-10(14-18-5-6-23-14)7-11(24(2,3)22)8-19-13-12(16)9-20-15(17)21-13;1-6-2-4-7(5-3-6)11(8,9)10;/h7-8,11,18-22,25H,6,9-10,12-17H2,1-5H3,(H2,37,38,39,40);13-14,16H,4-12,20H2,1-3H3;4-9H,1H2,2-3H3,(H,19,20,21);2-5H,1H3,(H,8,9,10);1H4/q-1;;;;/b;;10-7+,11-8-
• InChIKey: CWXYTNWYMQYTHP-BYKOAJEISA-N
• XLogP: 13.41
• TPSA: 292.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1604.95
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 167661573?

The IUPAC name of CID 167661573 (CID 167661573) is not available.

What is the SMILES notation for CID 167661573?

The canonical SMILES for CID 167661573 is C.C=C/C(=C\C(=C\Nc1nc(Cl)ncc1Br)P(C)(C)=O)c1ncco1.CCc1cc(N)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.Cc1ccc(S(=O)(=O)O)cc1.[B-]c1cnc(Nc2cc(CC)c(N3CCC(N4CCN(C)CC4)CC3)cc2OC)nc1Nc1ccc(-c2ncco2)cc1P(C)(C)=O.

What is the InChIKey of CID 167661573?

The InChIKey is CWXYTNWYMQYTHP-BYKOAJEISA-N. The full InChI is InChI=1S/C34H44BN8O3P.C19H32N4O.C15H15BrClN4O2P.C7H8O3S.CH4/c1-6-23-19-28(30(45-3)21-29(23)43-12-9-25(10-13-43)42-16-14-41(2)15-17-42)39-34-37-22-26(35)32(40-34)38-27-8-7-24(33-36-11-18-46-33)20-31(27)47(4,5)44;1-4-15-13-17(20)19(24-3)14-18(15)23-7-5-16(6-8-23)22-11-9-21(2)10-12-22;1-4-10(14-18-5-6-23-14)7-11(24(2,3)22)8-19-13-12(16)9-20-15(17)21-13;1-6-2-4-7(5-3-6)11(8,9)10;/h7-8,11,18-22,25H,6,9-10,12-17H2,1-5H3,(H2,37,38,39,40);13-14,16H,4-12,20H2,1-3H3;4-9H,1H2,2-3H3,(H,19,20,21);2-5H,1H3,(H,8,9,10);1H4/q-1;;;;/b;;10-7+,11-8-;;.

What are the key properties of CID 167661573?

CID 167661573 has a molecular weight of 1604.95 g/mol, XLogP of 13.41, 21 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167661573 is sourced from PubChem (CID 167661573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).