CID 158640814

C₁₄₁H₁₉₇BN₂₉Na₂O₁₅ — CID 158640814

About CID 158640814

CID 158640814 (PubChem CID 158640814) has the molecular formula C₁₄₁H₁₉₇BN₂₉Na₂O₁₅ and a molecular weight of 2595.11 g/mol.

Molecular Properties

• Compound Name: CID 158640814
• PubChem CID: 158640814
• Molecular Formula: C₁₄₁H₁₉₇BN₂₉Na₂O₁₅
• Molecular Weight: 2595.11 g/mol
• Exact Mass: 2593.54
• IUPAC Name: —
• SMILES: C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3cncn3C)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)O)cc2cc(-c3cncn3C)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cncn4C)cn3c(C(C)N3CCC(N(C)C)CC3)c2C)c(=O)[nH]1.[B].[H-].[Na+].[Na+].[OH-]
• InChI: InChI=1S/C31H41N7O2.C26H37N5O2.C26H35N5O2.C23H31N5O2.C18H19N3O3.C8H12N2O.C7H16N2.C2H4O2.B.2Na.H2O.H/c1-19-12-20(2)34-31(40)27(19)15-33-30(39)26-14-25-13-23(28-16-32-18-36(28)7)17-38(25)29(21(26)3)22(4)37-10-8-24(9-11-37)35(5)6;2*1-17(2)33-26(32)23-13-22-12-20(24-14-27-16-29(24)7)15-31(22)25(18(23)3)19(4)30-10-8-21(9-11-30)28(5)6;1-15-20(23(29)30)11-19-10-17(21-12-24-14-26(21)5)13-28(19)22(15)16(2)27-8-6-18(7-9-27)25(3)4;1-5-24-18(23)15-7-14-6-13(16-8-19-10-20(16)4)9-21(14)17(11(15)2)12(3)22;1-5-3-6(2)10-8(11)7(5)4-9;1-9(2)7-3-5-8-6-4-7;1-2(3)4;;;;;/h12-14,16-18,22,24H,8-11,15H2,1-7H3,(H,33,39)(H,34,40);12-17,19,21H,8-11H2,1-7H3;12-17,21H,4,8-11H2,1-3,5-7H3;10-14,16,18H,6-9H2,1-5H3,(H,29,30);6-10H,5H2,1-4H3;3H,4,9H2,1-2H3,(H,10,11);7-8H,3-6H2,1-2H3;1H3,(H,3,4);;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1
• InChIKey: FLJTYFRQUNZYPG-UHFFFAOYSA-M
• XLogP: 13.35
• TPSA: 473.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 30
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2595.11
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158640814?

The IUPAC name of CID 158640814 (CID 158640814) is not available.

What is the SMILES notation for CID 158640814?

The canonical SMILES for CID 158640814 is C=C(c1c(C)c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn12)N1CCC(N(C)C)CC1.CC(=O)O.CCOC(=O)c1cc2cc(-c3cncn3C)cn2c(C(C)=O)c1C.CN(C)C1CCNCC1.Cc1c(C(=O)O)cc2cc(-c3cncn3C)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1c(C(=O)OC(C)C)cc2cc(-c3cncn3C)cn2c1C(C)N1CCC(N(C)C)CC1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2cc3cc(-c4cncn4C)cn3c(C(C)N3CCC(N(C)C)CC3)c2C)c(=O)[nH]1.[B].[H-].[Na+].[Na+].[OH-].

What is the InChIKey of CID 158640814?

The InChIKey is FLJTYFRQUNZYPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H41N7O2.C26H37N5O2.C26H35N5O2.C23H31N5O2.C18H19N3O3.C8H12N2O.C7H16N2.C2H4O2.B.2Na.H2O.H/c1-19-12-20(2)34-31(40)27(19)15-33-30(39)26-14-25-13-23(28-16-32-18-36(28)7)17-38(25)29(21(26)3)22(4)37-10-8-24(9-11-37)35(5)6;2*1-17(2)33-26(32)23-13-22-12-20(24-14-27-16-29(24)7)15-31(22)25(18(23)3)19(4)30-10-8-21(9-11-30)28(5)6;1-15-20(23(29)30)11-19-10-17(21-12-24-14-26(21)5)13-28(19)22(15)16(2)27-8-6-18(7-9-27)25(3)4;1-5-24-18(23)15-7-14-6-13(16-8-19-10-20(16)4)9-21(14)17(11(15)2)12(3)22;1-5-3-6(2)10-8(11)7(5)4-9;1-9(2)7-3-5-8-6-4-7;1-2(3)4;;;;;/h12-14,16-18,22,24H,8-11,15H2,1-7H3,(H,33,39)(H,34,40);12-17,19,21H,8-11H2,1-7H3;12-17,21H,4,8-11H2,1-3,5-7H3;10-14,16,18H,6-9H2,1-5H3,(H,29,30);6-10H,5H2,1-4H3;3H,4,9H2,1-2H3,(H,10,11);7-8H,3-6H2,1-2H3;1H3,(H,3,4);;;;1H2;/q;;;;;;;;;2*+1;;-1/p-1.

What are the key properties of CID 158640814?

CID 158640814 has a molecular weight of 2595.11 g/mol, XLogP of 13.35, 30 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158640814 is sourced from PubChem (CID 158640814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158640814 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.