CID 172972037

C91H81B3ClN17O30S7 — CID 172972037

About CID 172972037

CID 172972037 (PubChem CID 172972037) has the molecular formula C91H81B3ClN17O30S7 and a molecular weight of 2185.10 g/mol.

Molecular Properties

• Compound Name: CID 172972037
• PubChem CID: 172972037
• Molecular Formula: C91H81B3ClN17O30S7
• Molecular Weight: 2185.10 g/mol
• Exact Mass: 2183.33
• IUPAC Name: —
• SMILES: Cc1nc(/C(=N/OCc2ccncc2)C(=O)O)cs1.Cc1nc(C(=O)C(=O)O)cs1.N.O=C1c2ccccc2C(=O)N1OCc1ccncc1.OCc1ccncc1.[B]OC(=O)[C@]12OC(=O)C[C@H]1CS[C@@H]1[C@H](CC(=O)/C(=N\OCc3ccncc3)c3csc(C)n3)C(=O)N12.[B]OC(=O)[C@]12OC(=O)C[C@H]1CS[C@@H]1[C@H](Cl)C(=O)N12.[B]OC(=O)[C@]12OC(=O)C[C@H]1C[S@](=O)[C@@H]1[C@H](CC(=O)/C(=N\OCc3ccncc3)c3csc(C)n3)C(=O)N12
• InChI: InChI=1S/C22H19BN4O8S2.C22H19BN4O7S2.C14H10N2O3.C12H11N3O3S.C9H7BClNO5S.C6H5NO3S.C6H7NO.H3N/c1-11-25-15(9-36-11)18(26-33-8-12-2-4-24-5-3-12)16(28)7-14-19(30)27-20(14)37(32)10-13-6-17(29)34-22(13,27)21(31)35-23;1-11-25-15(10-35-11)18(26-32-8-12-2-4-24-5-3-12)16(28)7-14-19(30)27-20(14)36-9-13-6-17(29)33-22(13,27)21(31)34-23;17-13-11-3-1-2-4-12(11)14(18)16(13)19-9-10-5-7-15-8-6-10;1-8-14-10(7-19-8)11(12(16)17)15-18-6-9-2-4-13-5-3-9;10-17-8(15)9-3(1-4(13)16-9)2-18-7-5(11)6(14)12(7)9;1-3-7-4(2-11-3)5(8)6(9)10;8-5-6-1-3-7-4-2-6;/h2-5,9,13-14,20H,6-8,10H2,1H3;2-5,10,13-14,20H,6-9H2,1H3;1-8H,9H2;2-5,7H,6H2,1H3,(H,16,17);3,5,7H,1-2H2;2H,1H3,(H,9,10);1-4,8H,5H2;1H3/b2*26-18-;;15-11-;;;;/t13-,14+,20+,22+,37-;13-,14+,20+,22+;;;3-,5+,7+,9+;;;/m00..0.../s1
• InChIKey: ZLMFUEAYAANNOP-ZOOCUJJHSA-N
• XLogP: 5.81
• TPSA: 644.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 47
• Rotatable Bonds: 28
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2185.10
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 172972037?

The IUPAC name of CID 172972037 (CID 172972037) is not available.

What is the SMILES notation for CID 172972037?

The canonical SMILES for CID 172972037 is Cc1nc(/C(=N/OCc2ccncc2)C(=O)O)cs1.Cc1nc(C(=O)C(=O)O)cs1.N.O=C1c2ccccc2C(=O)N1OCc1ccncc1.OCc1ccncc1.[B]OC(=O)[C@]12OC(=O)C[C@H]1CS[C@@H]1[C@H](CC(=O)/C(=N\OCc3ccncc3)c3csc(C)n3)C(=O)N12.[B]OC(=O)[C@]12OC(=O)C[C@H]1CS[C@@H]1[C@H](Cl)C(=O)N12.[B]OC(=O)[C@]12OC(=O)C[C@H]1C[S@](=O)[C@@H]1[C@H](CC(=O)/C(=N\OCc3ccncc3)c3csc(C)n3)C(=O)N12.

What is the InChIKey of CID 172972037?

The InChIKey is ZLMFUEAYAANNOP-ZOOCUJJHSA-N. The full InChI is InChI=1S/C22H19BN4O8S2.C22H19BN4O7S2.C14H10N2O3.C12H11N3O3S.C9H7BClNO5S.C6H5NO3S.C6H7NO.H3N/c1-11-25-15(9-36-11)18(26-33-8-12-2-4-24-5-3-12)16(28)7-14-19(30)27-20(14)37(32)10-13-6-17(29)34-22(13,27)21(31)35-23;1-11-25-15(10-35-11)18(26-32-8-12-2-4-24-5-3-12)16(28)7-14-19(30)27-20(14)36-9-13-6-17(29)33-22(13,27)21(31)34-23;17-13-11-3-1-2-4-12(11)14(18)16(13)19-9-10-5-7-15-8-6-10;1-8-14-10(7-19-8)11(12(16)17)15-18-6-9-2-4-13-5-3-9;10-17-8(15)9-3(1-4(13)16-9)2-18-7-5(11)6(14)12(7)9;1-3-7-4(2-11-3)5(8)6(9)10;8-5-6-1-3-7-4-2-6;/h2-5,9,13-14,20H,6-8,10H2,1H3;2-5,10,13-14,20H,6-9H2,1H3;1-8H,9H2;2-5,7H,6H2,1H3,(H,16,17);3,5,7H,1-2H2;2H,1H3,(H,9,10);1-4,8H,5H2;1H3/b2*26-18-;;15-11-;;;;/t13-,14+,20+,22+,37-;13-,14+,20+,22+;;;3-,5+,7+,9+;;;/m00..0.../s1.

What are the key properties of CID 172972037?

CID 172972037 has a molecular weight of 2185.10 g/mol, XLogP of 5.81, 28 rotatable bonds, 4 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for CID 172972037 is sourced from PubChem (CID 172972037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).