CID 172939074

C201H244B3ClN4O60- — CID 172939074

About CID 172939074

CID 172939074 (PubChem CID 172939074) has the molecular formula C201H244B3ClN4O60- and a molecular weight of 3744.02 g/mol.

Molecular Properties

• Compound Name: CID 172939074
• PubChem CID: 172939074
• Molecular Formula: C201H244B3ClN4O60-
• Molecular Weight: 3744.02 g/mol
• Exact Mass: 3741.61
• IUPAC Name: —
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)O)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)OCC(COC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)OC(=O)c2ccc(/C=N/N=C/c3ccc(C(=O)OC(COC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)COC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)OCC(COC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)OC2CCCCO2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)OCC(O)COC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)cc1.Cl.O=C(O)c1ccc(/C=N/N=C/c2ccc(C(=O)O)cc2)cc1.OCC(CO)OC1CCCCO1.[B][B][BH3-]
• InChI: InChI=1S/C86H96N2O24.C40H52O12.C35H44O11.C16H12N2O4.C16H20O5.C8H16O4.B3H3.ClH/c1-5-77(89)103-53-21-13-9-17-49-99-71-41-33-65(34-42-71)81(93)107-59-75(60-108-82(94)66-35-43-72(44-36-66)100-50-18-10-14-22-54-104-78(90)6-2)111-85(97)69-29-25-63(26-30-69)57-87-88-58-64-27-31-70(32-28-64)86(98)112-76(61-109-83(95)67-37-45-73(46-38-67)101-51-19-11-15-23-55-105-79(91)7-3)62-110-84(96)68-39-47-74(48-40-68)102-52-20-12-16-24-56-106-80(92)8-4;1-3-36(41)47-26-12-7-5-10-24-45-33-20-16-31(17-21-33)39(43)50-29-35(52-38-15-9-14-28-49-38)30-51-40(44)32-18-22-34(23-19-32)46-25-11-6-8-13-27-48-37(42)4-2;1-3-32(37)43-23-11-7-5-9-21-41-30-17-13-27(14-18-30)34(39)45-25-29(36)26-46-35(40)28-15-19-31(20-16-28)42-22-10-6-8-12-24-44-33(38)4-2;19-15(20)13-5-1-11(2-6-13)9-17-18-10-12-3-7-14(8-4-12)16(21)22;1-2-15(17)21-12-6-4-3-5-11-20-14-9-7-13(8-10-14)16(18)19;9-5-7(6-10)12-8-3-1-2-4-11-8;1-3-2;/h5-8,25-48,57-58,75-76H,1-4,9-24,49-56,59-62H2;3-4,16-23,35,38H,1-2,5-15,24-30H2;3-4,13-20,29,36H,1-2,5-12,21-26H2;1-10H,(H,19,20)(H,21,22);2,7-10H,1,3-6,11-12H2,(H,18,19);7-10H,1-6H2;1H3;1H/q;;;;;;-1;/b87-57+,88-58+;;;17-9+,18-10+
• InChIKey: KLZYITZWYRRXNV-YZGNWKHQSA-N
• XLogP: 30.59
• TPSA: 841.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 61
• Rotatable Bonds: 124
• Heavy Atoms: 269
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3744.02
LogP ≤ 5	30.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	61

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 172939074?

The IUPAC name of CID 172939074 (CID 172939074) is not available.

What is the SMILES notation for CID 172939074?

The canonical SMILES for CID 172939074 is C=CC(=O)OCCCCCCOc1ccc(C(=O)O)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)OCC(COC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)OC(=O)c2ccc(/C=N/N=C/c3ccc(C(=O)OC(COC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)COC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)OCC(COC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)OC2CCCCO2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)OCC(O)COC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)cc1.Cl.O=C(O)c1ccc(/C=N/N=C/c2ccc(C(=O)O)cc2)cc1.OCC(CO)OC1CCCCO1.[B][B][BH3-].

What is the InChIKey of CID 172939074?

The InChIKey is KLZYITZWYRRXNV-YZGNWKHQSA-N. The full InChI is InChI=1S/C86H96N2O24.C40H52O12.C35H44O11.C16H12N2O4.C16H20O5.C8H16O4.B3H3.ClH/c1-5-77(89)103-53-21-13-9-17-49-99-71-41-33-65(34-42-71)81(93)107-59-75(60-108-82(94)66-35-43-72(44-36-66)100-50-18-10-14-22-54-104-78(90)6-2)111-85(97)69-29-25-63(26-30-69)57-87-88-58-64-27-31-70(32-28-64)86(98)112-76(61-109-83(95)67-37-45-73(46-38-67)101-51-19-11-15-23-55-105-79(91)7-3)62-110-84(96)68-39-47-74(48-40-68)102-52-20-12-16-24-56-106-80(92)8-4;1-3-36(41)47-26-12-7-5-10-24-45-33-20-16-31(17-21-33)39(43)50-29-35(52-38-15-9-14-28-49-38)30-51-40(44)32-18-22-34(23-19-32)46-25-11-6-8-13-27-48-37(42)4-2;1-3-32(37)43-23-11-7-5-9-21-41-30-17-13-27(14-18-30)34(39)45-25-29(36)26-46-35(40)28-15-19-31(20-16-28)42-22-10-6-8-12-24-44-33(38)4-2;19-15(20)13-5-1-11(2-6-13)9-17-18-10-12-3-7-14(8-4-12)16(21)22;1-2-15(17)21-12-6-4-3-5-11-20-14-9-7-13(8-10-14)16(18)19;9-5-7(6-10)12-8-3-1-2-4-11-8;1-3-2;/h5-8,25-48,57-58,75-76H,1-4,9-24,49-56,59-62H2;3-4,16-23,35,38H,1-2,5-15,24-30H2;3-4,13-20,29,36H,1-2,5-12,21-26H2;1-10H,(H,19,20)(H,21,22);2,7-10H,1,3-6,11-12H2,(H,18,19);7-10H,1-6H2;1H3;1H/q;;;;;;-1;/b87-57+,88-58+;;;17-9+,18-10+;;;;.

What are the key properties of CID 172939074?

CID 172939074 has a molecular weight of 3744.02 g/mol, XLogP of 30.59, 124 rotatable bonds, 6 hydrogen bond donors, and 61 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172939074 is sourced from PubChem (CID 172939074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).