CID 172948975

C105H114B3ClN18O26S4 — CID 172948975

About CID 172948975

CID 172948975 (PubChem CID 172948975) has the molecular formula C105H114B3ClN18O26S4 and a molecular weight of 2240.32 g/mol.

Molecular Properties

• Compound Name: CID 172948975
• PubChem CID: 172948975
• Molecular Formula: C105H114B3ClN18O26S4
• Molecular Weight: 2240.32 g/mol
• Exact Mass: 2238.70
• IUPAC Name: —
• SMILES: COC(=O)C(O)N1C(=O)N(/N=C/c2ccccc2)C[C@@H]1C.C[C@H]1CN(/N=C/c2ccccc2)C(=O)N1.O=C(Cc1ccccc1)CC1C(=O)N(CO)[C@@H]1S.O=C(OS)C(O)O.[B]OC(=O)C(Cl)N1C(=O)N(/N=C/c2ccccc2)C[C@@H]1C.[B]OC(=O)C(S[C@@H]1C(CC(=O)Cc2ccccc2)C(=O)N1CO)N1C(=O)N(/N=C/c2ccccc2)C[C@@H]1C.[B]OC(=O)[C@@]1(N2C(=O)N(/N=C/c3ccccc3)C[C@@H]2C)CN2C(=O)C(CC(=O)Cc3ccccc3)[C@H]2S1
• InChI: InChI=1S/C26H27BN4O6S.C26H25BN4O5S.C14H17N3O4.C13H13BClN3O3.C13H15NO3S.C11H13N3O.C2H4O4S/c1-17-15-30(28-14-19-10-6-3-7-11-19)26(36)31(17)24(25(35)37-27)38-23-21(22(34)29(23)16-32)13-20(33)12-18-8-4-2-5-9-18;1-17-15-30(28-14-19-10-6-3-7-11-19)25(35)31(17)26(24(34)36-27)16-29-22(33)21(23(29)37-26)13-20(32)12-18-8-4-2-5-9-18;1-10-9-16(15-8-11-6-4-3-5-7-11)14(20)17(10)12(18)13(19)21-2;1-9-8-17(16-7-10-5-3-2-4-6-10)13(20)18(9)11(15)12(19)21-14;15-8-14-12(17)11(13(14)18)7-10(16)6-9-4-2-1-3-5-9;1-9-8-14(11(15)13-9)12-7-10-5-3-2-4-6-10;3-1(4)2(5)6-7/h2-11,14,17,21,23-24,32H,12-13,15-16H2,1H3;2-11,14,17,21,23H,12-13,15-16H2,1H3;3-8,10,12,18H,9H2,1-2H3;2-7,9,11H,8H2,1H3;1-5,11,13,15,18H,6-8H2;2-7,9H,8H2,1H3,(H,13,15);1,3-4,7H/b2*28-14+;15-8+;16-7+;;12-7+;/t17-,21?,23+,24?;17-,21?,23+,26+;10-,12?;9-,11?;11?,13-;9-;/m000010./s1
• InChIKey: DNSDAMOVXDPBMN-IBEWGOMVSA-N
• XLogP: 6.92
• TPSA: 533.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 35
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2240.32
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 172948975?

The IUPAC name of CID 172948975 (CID 172948975) is not available.

What is the SMILES notation for CID 172948975?

The canonical SMILES for CID 172948975 is COC(=O)C(O)N1C(=O)N(/N=C/c2ccccc2)C[C@@H]1C.C[C@H]1CN(/N=C/c2ccccc2)C(=O)N1.O=C(Cc1ccccc1)CC1C(=O)N(CO)[C@@H]1S.O=C(OS)C(O)O.[B]OC(=O)C(Cl)N1C(=O)N(/N=C/c2ccccc2)C[C@@H]1C.[B]OC(=O)C(S[C@@H]1C(CC(=O)Cc2ccccc2)C(=O)N1CO)N1C(=O)N(/N=C/c2ccccc2)C[C@@H]1C.[B]OC(=O)[C@@]1(N2C(=O)N(/N=C/c3ccccc3)C[C@@H]2C)CN2C(=O)C(CC(=O)Cc3ccccc3)[C@H]2S1.

What is the InChIKey of CID 172948975?

The InChIKey is DNSDAMOVXDPBMN-IBEWGOMVSA-N. The full InChI is InChI=1S/C26H27BN4O6S.C26H25BN4O5S.C14H17N3O4.C13H13BClN3O3.C13H15NO3S.C11H13N3O.C2H4O4S/c1-17-15-30(28-14-19-10-6-3-7-11-19)26(36)31(17)24(25(35)37-27)38-23-21(22(34)29(23)16-32)13-20(33)12-18-8-4-2-5-9-18;1-17-15-30(28-14-19-10-6-3-7-11-19)25(35)31(17)26(24(34)36-27)16-29-22(33)21(23(29)37-26)13-20(32)12-18-8-4-2-5-9-18;1-10-9-16(15-8-11-6-4-3-5-7-11)14(20)17(10)12(18)13(19)21-2;1-9-8-17(16-7-10-5-3-2-4-6-10)13(20)18(9)11(15)12(19)21-14;15-8-14-12(17)11(13(14)18)7-10(16)6-9-4-2-1-3-5-9;1-9-8-14(11(15)13-9)12-7-10-5-3-2-4-6-10;3-1(4)2(5)6-7/h2-11,14,17,21,23-24,32H,12-13,15-16H2,1H3;2-11,14,17,21,23H,12-13,15-16H2,1H3;3-8,10,12,18H,9H2,1-2H3;2-7,9,11H,8H2,1H3;1-5,11,13,15,18H,6-8H2;2-7,9H,8H2,1H3,(H,13,15);1,3-4,7H/b2*28-14+;15-8+;16-7+;;12-7+;/t17-,21?,23+,24?;17-,21?,23+,26+;10-,12?;9-,11?;11?,13-;9-;/m000010./s1.

What are the key properties of CID 172948975?

CID 172948975 has a molecular weight of 2240.32 g/mol, XLogP of 6.92, 35 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172948975 is sourced from PubChem (CID 172948975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).