CID 167618595

C62H79B12Cl3N16O6S2- — CID 167618595

About CID 167618595

CID 167618595 (PubChem CID 167618595) has the molecular formula C62H79B12Cl3N16O6S2- and a molecular weight of 1444.66 g/mol.

Molecular Properties

• Compound Name: CID 167618595
• PubChem CID: 167618595
• Molecular Formula: C62H79B12Cl3N16O6S2-
• Molecular Weight: 1444.66 g/mol
• Exact Mass: 1444.60
• IUPAC Name: —
• SMILES: CCCc1cc(N)c(OC)cc1N1CCC(N(C)C)CC1.CCCc1cc(Nc2ncc(Cl)c(Nc3ccc4nccnc4c3CS(C)(=O)=O)n2)c(OC)cc1N1CCC(N(C)C)CC1.CS(=O)(=O)Cc1c(Nc2nc(Cl)ncc2Cl)ccc2nccnc12.[B]B([B])B(B([B])[B])B([B])B([B])[B-]
• InChI: InChI=1S/C31H39ClN8O3S.C17H29N3O.C14H11Cl2N5O2S.B12/c1-6-7-20-16-26(28(43-4)17-27(20)40-14-10-21(11-15-40)39(2)3)37-31-35-18-23(32)30(38-31)36-24-8-9-25-29(34-13-12-33-25)22(24)19-44(5,41)42;1-5-6-13-11-15(18)17(21-4)12-16(13)20-9-7-14(8-10-20)19(2)3;1-24(22,23)7-8-10(2-3-11-12(8)18-5-4-17-11)20-13-9(15)6-19-14(16)21-13;1-8(2)11(7)12(9(3)4)10(5)6/h8-9,12-13,16-18,21H,6-7,10-11,14-15,19H2,1-5H3,(H2,35,36,37,38);11-12,14H,5-10,18H2,1-4H3;2-6H,7H2,1H3,(H,19,20,21);/q;;;-1
• InChIKey: ALOVWPCDDODBRX-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 264.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.66
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 167618595?

The IUPAC name of CID 167618595 (CID 167618595) is not available.

What is the SMILES notation for CID 167618595?

The canonical SMILES for CID 167618595 is CCCc1cc(N)c(OC)cc1N1CCC(N(C)C)CC1.CCCc1cc(Nc2ncc(Cl)c(Nc3ccc4nccnc4c3CS(C)(=O)=O)n2)c(OC)cc1N1CCC(N(C)C)CC1.CS(=O)(=O)Cc1c(Nc2nc(Cl)ncc2Cl)ccc2nccnc12.[B]B([B])B(B([B])[B])B([B])B([B])[B-].

What is the InChIKey of CID 167618595?

The InChIKey is ALOVWPCDDODBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN8O3S.C17H29N3O.C14H11Cl2N5O2S.B12/c1-6-7-20-16-26(28(43-4)17-27(20)40-14-10-21(11-15-40)39(2)3)37-31-35-18-23(32)30(38-31)36-24-8-9-25-29(34-13-12-33-25)22(24)19-44(5,41)42;1-5-6-13-11-15(18)17(21-4)12-16(13)20-9-7-14(8-10-20)19(2)3;1-24(22,23)7-8-10(2-3-11-12(8)18-5-4-17-11)20-13-9(15)6-19-14(16)21-13;1-8(2)11(7)12(9(3)4)10(5)6/h8-9,12-13,16-18,21H,6-7,10-11,14-15,19H2,1-5H3,(H2,35,36,37,38);11-12,14H,5-10,18H2,1-4H3;2-6H,7H2,1H3,(H,19,20,21);/q;;;-1.

What are the key properties of CID 167618595?

CID 167618595 has a molecular weight of 1444.66 g/mol, XLogP of 6.80, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167618595 is sourced from PubChem (CID 167618595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).