CID 159251704

C61H70B2N12Na2O11S3 — CID 159251704

About CID 159251704

CID 159251704 (PubChem CID 159251704) has the molecular formula C61H70B2N12Na2O11S3 and a molecular weight of 1311.11 g/mol.

Molecular Properties

• Compound Name: CID 159251704
• PubChem CID: 159251704
• Molecular Formula: C61H70B2N12Na2O11S3
• Molecular Weight: 1311.11 g/mol
• Exact Mass: 1310.44
• IUPAC Name: —
• SMILES: CB(O)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1.CB(O)N1CCC(n2c(-c3ccccc3)nc3cccnc32)CC1.CCc1ccc(S(=O)(=O)N2CCC(n3c(-c4ccccc4)nc4cccnc43)CC2)cc1.O=Cc1ccccc1.O=S(=O)=S(=O)=O.[Na][Na]
• InChI: InChI=1S/C25H26N4O2S.C18H21BN4O.C11H17BN4O3.C7H6O.2Na.O4S2/c1-2-19-10-12-22(13-11-19)32(30,31)28-17-14-21(15-18-28)29-24(20-7-4-3-5-8-20)27-23-9-6-16-26-25(23)29;1-19(24)22-12-9-15(10-13-22)23-17(14-6-3-2-4-7-14)21-16-8-5-11-20-18(16)23;1-12(17)15-7-4-9(5-8-15)14-11-10(16(18)19)3-2-6-13-11;8-6-7-4-2-1-3-5-7;;;1-5(2)6(3)4/h3-13,16,21H,2,14-15,17-18H2,1H3;2-8,11,15,24H,9-10,12-13H2,1H3;2-3,6,9,17H,4-5,7-8H2,1H3,(H,13,14);1-6H
• InChIKey: KVJMXGVLMDMNED-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 299.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.11
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159251704?

The IUPAC name of CID 159251704 (CID 159251704) is not available.

What is the SMILES notation for CID 159251704?

The canonical SMILES for CID 159251704 is CB(O)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1.CB(O)N1CCC(n2c(-c3ccccc3)nc3cccnc32)CC1.CCc1ccc(S(=O)(=O)N2CCC(n3c(-c4ccccc4)nc4cccnc43)CC2)cc1.O=Cc1ccccc1.O=S(=O)=S(=O)=O.[Na][Na].

What is the InChIKey of CID 159251704?

The InChIKey is KVJMXGVLMDMNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S.C18H21BN4O.C11H17BN4O3.C7H6O.2Na.O4S2/c1-2-19-10-12-22(13-11-19)32(30,31)28-17-14-21(15-18-28)29-24(20-7-4-3-5-8-20)27-23-9-6-16-26-25(23)29;1-19(24)22-12-9-15(10-13-22)23-17(14-6-3-2-4-7-14)21-16-8-5-11-20-18(16)23;1-12(17)15-7-4-9(5-8-15)14-11-10(16(18)19)3-2-6-13-11;8-6-7-4-2-1-3-5-7;;;1-5(2)6(3)4/h3-13,16,21H,2,14-15,17-18H2,1H3;2-8,11,15,24H,9-10,12-13H2,1H3;2-3,6,9,17H,4-5,7-8H2,1H3,(H,13,14);1-6H;;;.

What are the key properties of CID 159251704?

CID 159251704 has a molecular weight of 1311.11 g/mol, XLogP of 7.91, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159251704 is sourced from PubChem (CID 159251704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).