CID 160988965

C189H166B6N10O38+ — CID 160988965

About CID 160988965

CID 160988965 (PubChem CID 160988965) has the molecular formula C189H166B6N10O38+ and a molecular weight of 3250.31 g/mol.

Molecular Properties

• Compound Name: CID 160988965
• PubChem CID: 160988965
• Molecular Formula: C189H166B6N10O38+
• Molecular Weight: 3250.31 g/mol
• Exact Mass: 3249.19
• IUPAC Name: —
• SMILES: CN(CCNC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)Cc1ccccc1O[B]O.CN(Cc1cc2c(-c3ccccc3C(=O)O)c3ccc(=O)cc-3oc2cc1O)Cc1ccccc1B(O)O.CN(Cc1cc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2cc1O)Cc1ccccc1B(O)O.CN(Cc1cc2c(-c3ccccc3OC=O)c3ccc4cc(=O)ccc4c3oc2cc1O)Cc1ccccc1B(O)O.CN(Cc1ccccc1B(O)O)Cc1cc2c(-c3ccccc3OC=O)c3ccc(N(C)C)cc3oc-2cc1=O.CN(Cc1ccccc1B(O)O)Cc1cc2c(-c3ccccc3OC=O)c3ccc4cc(N(C)C)ccc4c3oc-2cc1=O
• InChI: InChI=1S/C35H31BN2O6.C33H26BNO7.2C31H29BN2O6.C30H26BN2O6.C29H24BNO7/c1-37(2)25-13-15-26-22(16-25)12-14-28-34(27-9-5-7-11-32(27)43-21-39)29-17-24(31(40)18-33(29)44-35(26)28)20-38(3)19-23-8-4-6-10-30(23)36(41)42;1-35(17-21-6-2-4-8-28(21)34(39)40)18-22-15-27-31(16-29(22)38)42-33-24-13-11-23(37)14-20(24)10-12-26(33)32(27)25-7-3-5-9-30(25)41-19-36;1-33(2)21-12-13-24-28(15-21)40-29-16-27(35)20(18-34(3)17-19-8-4-7-11-26(19)32(38)39)14-25(29)30(24)22-9-5-6-10-23(22)31(36)37;1-33(2)22-12-13-24-29(15-22)40-30-16-27(36)21(18-34(3)17-20-8-4-6-10-26(20)32(37)38)14-25(30)31(24)23-9-5-7-11-28(23)39-19-35;1-33(18-19-6-2-5-9-26(19)39-31-37)15-14-32-30(36)23-8-4-3-7-22(23)29-24-12-10-20(34)16-27(24)38-28-17-21(35)11-13-25(28)29;1-31(15-17-6-2-5-9-24(17)30(36)37)16-18-12-23-27(14-25(18)33)38-26-13-19(32)10-11-22(26)28(23)20-7-3-4-8-21(20)29(34)35/h4-18,21,41-42H,19-20H2,1-3H3;2-16,19,38-40H,17-18H2,1H3;4-16,38-39H,17-18H2,1-3H3,(H,36,37);4-16,19,37-38H,17-18H2,1-3H3;2-13,16-17,34,37H,14-15,18H2,1H3,(H,32,36);2-14,33,36-37H,15-16H2,1H3,(H,34,35)/p+1
• InChIKey: SUEYWLMLBCNKQC-UHFFFAOYSA-O
• XLogP: 22.70
• TPSA: 688.40 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 44
• Rotatable Bonds: 49
• Heavy Atoms: 243
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3250.31
LogP ≤ 5	22.70
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 160988965?

The IUPAC name of CID 160988965 (CID 160988965) is not available.

What is the SMILES notation for CID 160988965?

The canonical SMILES for CID 160988965 is CN(CCNC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)Cc1ccccc1O[B]O.CN(Cc1cc2c(-c3ccccc3C(=O)O)c3ccc(=O)cc-3oc2cc1O)Cc1ccccc1B(O)O.CN(Cc1cc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2cc1O)Cc1ccccc1B(O)O.CN(Cc1cc2c(-c3ccccc3OC=O)c3ccc4cc(=O)ccc4c3oc2cc1O)Cc1ccccc1B(O)O.CN(Cc1ccccc1B(O)O)Cc1cc2c(-c3ccccc3OC=O)c3ccc(N(C)C)cc3oc-2cc1=O.CN(Cc1ccccc1B(O)O)Cc1cc2c(-c3ccccc3OC=O)c3ccc4cc(N(C)C)ccc4c3oc-2cc1=O.

What is the InChIKey of CID 160988965?

The InChIKey is SUEYWLMLBCNKQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H31BN2O6.C33H26BNO7.2C31H29BN2O6.C30H26BN2O6.C29H24BNO7/c1-37(2)25-13-15-26-22(16-25)12-14-28-34(27-9-5-7-11-32(27)43-21-39)29-17-24(31(40)18-33(29)44-35(26)28)20-38(3)19-23-8-4-6-10-30(23)36(41)42;1-35(17-21-6-2-4-8-28(21)34(39)40)18-22-15-27-31(16-29(22)38)42-33-24-13-11-23(37)14-20(24)10-12-26(33)32(27)25-7-3-5-9-30(25)41-19-36;1-33(2)21-12-13-24-28(15-21)40-29-16-27(35)20(18-34(3)17-19-8-4-7-11-26(19)32(38)39)14-25(29)30(24)22-9-5-6-10-23(22)31(36)37;1-33(2)22-12-13-24-29(15-22)40-30-16-27(36)21(18-34(3)17-20-8-4-6-10-26(20)32(37)38)14-25(30)31(24)23-9-5-7-11-28(23)39-19-35;1-33(18-19-6-2-5-9-26(19)39-31-37)15-14-32-30(36)23-8-4-3-7-22(23)29-24-12-10-20(34)16-27(24)38-28-17-21(35)11-13-25(28)29;1-31(15-17-6-2-5-9-24(17)30(36)37)16-18-12-23-27(14-25(18)33)38-26-13-19(32)10-11-22(26)28(23)20-7-3-4-8-21(20)29(34)35/h4-18,21,41-42H,19-20H2,1-3H3;2-16,19,38-40H,17-18H2,1H3;4-16,38-39H,17-18H2,1-3H3,(H,36,37);4-16,19,37-38H,17-18H2,1-3H3;2-13,16-17,34,37H,14-15,18H2,1H3,(H,32,36);2-14,33,36-37H,15-16H2,1H3,(H,34,35)/p+1.

What are the key properties of CID 160988965?

CID 160988965 has a molecular weight of 3250.31 g/mol, XLogP of 22.70, 49 rotatable bonds, 18 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160988965 is sourced from PubChem (CID 160988965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).