CID 159517767

C91H132B2BrN17NaO12 — CID 159517767

About CID 159517767

CID 159517767 (PubChem CID 159517767) has the molecular formula C91H132B2BrN17NaO12 and a molecular weight of 1780.68 g/mol.

Molecular Properties

• Compound Name: CID 159517767
• PubChem CID: 159517767
• Molecular Formula: C91H132B2BrN17NaO12
• Molecular Weight: 1780.68 g/mol
• Exact Mass: 1778.95
• IUPAC Name: —
• SMILES: CC(=O)OOC(C)=O.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.CCC[C@H](C)Nc1ncc2c(-c3ccc(N)cc3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(-c3ccc(NC4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(Br)cn(C3CCC(O)CC3)c2n1.O=C1CCNCC1.[B-]OC(C)=O.[Na+]
• InChI: InChI=1S/C28H40N6O.C23H31N5O.C17H25BrN4O.C12H18BNO2.C5H9NO.C4H6O4.C2H3BO2.Na/c1-3-4-19(2)31-28-30-17-25-26(18-34(27(25)33-28)23-9-11-24(35)12-10-23)20-5-7-21(8-6-20)32-22-13-15-29-16-14-22;1-3-4-15(2)26-23-25-13-20-21(16-5-7-17(24)8-6-16)14-28(22(20)27-23)18-9-11-19(29)12-10-18;1-3-4-11(2)20-17-19-9-14-15(18)10-22(16(14)21-17)12-5-7-13(23)8-6-12;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;7-5-1-3-6-4-2-5;1-3(5)7-8-4(2)6;1-2(4)5-3;/h5-8,17-19,22-24,29,32,35H,3-4,9-16H2,1-2H3,(H,30,31,33);5-8,13-15,18-19,29H,3-4,9-12,24H2,1-2H3,(H,25,26,27);9-13,23H,3-8H2,1-2H3,(H,19,20,21);5-8H,14H2,1-4H3;6H,1-4H2;1-2H3;1H3;/q;;;;;;-1;+1/t19-,23?,24?;15-,18?,19?;11-,12?,13?;;;;;/m000...../s1
• InChIKey: YTVVRGLENDNRSO-IBXZRYTDSA-N
• XLogP: 12.54
• TPSA: 391.47 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1780.68
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159517767?

The IUPAC name of CID 159517767 (CID 159517767) is not available.

What is the SMILES notation for CID 159517767?

The canonical SMILES for CID 159517767 is CC(=O)OOC(C)=O.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.CCC[C@H](C)Nc1ncc2c(-c3ccc(N)cc3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(-c3ccc(NC4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(Br)cn(C3CCC(O)CC3)c2n1.O=C1CCNCC1.[B-]OC(C)=O.[Na+].

What is the InChIKey of CID 159517767?

The InChIKey is YTVVRGLENDNRSO-IBXZRYTDSA-N. The full InChI is InChI=1S/C28H40N6O.C23H31N5O.C17H25BrN4O.C12H18BNO2.C5H9NO.C4H6O4.C2H3BO2.Na/c1-3-4-19(2)31-28-30-17-25-26(18-34(27(25)33-28)23-9-11-24(35)12-10-23)20-5-7-21(8-6-20)32-22-13-15-29-16-14-22;1-3-4-15(2)26-23-25-13-20-21(16-5-7-17(24)8-6-16)14-28(22(20)27-23)18-9-11-19(29)12-10-18;1-3-4-11(2)20-17-19-9-14-15(18)10-22(16(14)21-17)12-5-7-13(23)8-6-12;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;7-5-1-3-6-4-2-5;1-3(5)7-8-4(2)6;1-2(4)5-3;/h5-8,17-19,22-24,29,32,35H,3-4,9-16H2,1-2H3,(H,30,31,33);5-8,13-15,18-19,29H,3-4,9-12,24H2,1-2H3,(H,25,26,27);9-13,23H,3-8H2,1-2H3,(H,19,20,21);5-8H,14H2,1-4H3;6H,1-4H2;1-2H3;1H3;/q;;;;;;-1;+1/t19-,23?,24?;15-,18?,19?;11-,12?,13?;;;;;/m000...../s1.

What are the key properties of CID 159517767?

CID 159517767 has a molecular weight of 1780.68 g/mol, XLogP of 12.54, 20 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159517767 is sourced from PubChem (CID 159517767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).