CID 157353471

C125H150BN22O23 — CID 157353471

About CID 157353471

CID 157353471 (PubChem CID 157353471) has the molecular formula C125H150BN22O23 and a molecular weight of 2339.52 g/mol.

Molecular Properties

• Compound Name: CID 157353471
• PubChem CID: 157353471
• Molecular Formula: C125H150BN22O23
• Molecular Weight: 2339.52 g/mol
• Exact Mass: 2338.13
• IUPAC Name: —
• SMILES: COCCOc1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)cc1N(C)C(=O)OC(C)(C)C.COCCOc1ccc(N2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)cc1N(C)C(=O)OC(C)(C)C.COCCOc1ccc(N2C(=O)Cc3c(N)ncnc32)cc1N(C)C(=O)OC(C)(C)C.COCCOc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)cc1N(C)C(=O)OC(C)(C)C.COc1cc(O[B]O)ccc1C
• InChI: InChI=1S/C35H39N5O5.C33H40N6O4.C28H34N6O6.C21H27N5O5.C8H10BO3/c1-35(2,3)45-34(42)38(4)29-20-27(16-17-30(29)44-19-18-43-5)40-31(41)21-28-32(36-24-37-33(28)40)39(22-25-12-8-6-9-13-25)23-26-14-10-7-11-15-26;1-33(2,3)43-32(40)38(4)27-20-26(16-17-28(27)42-19-18-41-5)37-30-29(34)31(36-23-35-30)39(21-24-12-8-6-9-13-24)22-25-14-10-7-11-15-25;1-17-8-9-19(15-22(17)38-7)33-23-24(29)30-16-31-25(23)34(26(33)35)18-10-11-21(39-13-12-37-6)20(14-18)32(5)27(36)40-28(2,3)4;1-21(2,3)31-20(28)25(4)15-10-13(6-7-16(15)30-9-8-29-5)26-17(27)11-14-18(22)23-12-24-19(14)26;1-6-3-4-7(12-9-10)5-8(6)11-2/h6-17,20,24H,18-19,21-23H2,1-5H3;6-17,20,23H,18-19,21-22,34H2,1-5H3,(H,35,36,37);8-11,14-16H,12-13H2,1-7H3,(H2,29,30,31);6-7,10,12H,8-9,11H2,1-5H3,(H2,22,23,24);3-5,10H,1-2H3
• InChIKey: ORYWHKQFWQFGNS-UHFFFAOYSA-N
• XLogP: 20.16
• TPSA: 507.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 40
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2339.52
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

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'}

Frequently Asked Questions

What is the IUPAC name of CID 157353471?

The IUPAC name of CID 157353471 (CID 157353471) is not available.

What is the SMILES notation for CID 157353471?

The canonical SMILES for CID 157353471 is COCCOc1ccc(-n2c(=O)n(-c3ccc(C)c(OC)c3)c3c(N)ncnc32)cc1N(C)C(=O)OC(C)(C)C.COCCOc1ccc(N2C(=O)Cc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)cc1N(C)C(=O)OC(C)(C)C.COCCOc1ccc(N2C(=O)Cc3c(N)ncnc32)cc1N(C)C(=O)OC(C)(C)C.COCCOc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)cc1N(C)C(=O)OC(C)(C)C.COc1cc(O[B]O)ccc1C.

What is the InChIKey of CID 157353471?

The InChIKey is ORYWHKQFWQFGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O5.C33H40N6O4.C28H34N6O6.C21H27N5O5.C8H10BO3/c1-35(2,3)45-34(42)38(4)29-20-27(16-17-30(29)44-19-18-43-5)40-31(41)21-28-32(36-24-37-33(28)40)39(22-25-12-8-6-9-13-25)23-26-14-10-7-11-15-26;1-33(2,3)43-32(40)38(4)27-20-26(16-17-28(27)42-19-18-41-5)37-30-29(34)31(36-23-35-30)39(21-24-12-8-6-9-13-24)22-25-14-10-7-11-15-25;1-17-8-9-19(15-22(17)38-7)33-23-24(29)30-16-31-25(23)34(26(33)35)18-10-11-21(39-13-12-37-6)20(14-18)32(5)27(36)40-28(2,3)4;1-21(2,3)31-20(28)25(4)15-10-13(6-7-16(15)30-9-8-29-5)26-17(27)11-14-18(22)23-12-24-19(14)26;1-6-3-4-7(12-9-10)5-8(6)11-2/h6-17,20,24H,18-19,21-23H2,1-5H3;6-17,20,23H,18-19,21-22,34H2,1-5H3,(H,35,36,37);8-11,14-16H,12-13H2,1-7H3,(H2,29,30,31);6-7,10,12H,8-9,11H2,1-5H3,(H2,22,23,24);3-5,10H,1-2H3.

What are the key properties of CID 157353471?

CID 157353471 has a molecular weight of 2339.52 g/mol, XLogP of 20.16, 40 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157353471 is sourced from PubChem (CID 157353471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).