CID 158413884

C139H136BBrCl2F15N17NaO14 — CID 158413884

About CID 158413884

CID 158413884 (PubChem CID 158413884) has the molecular formula C139H136BBrCl2F15N17NaO14 and a molecular weight of 2738.30 g/mol.

Molecular Properties

• Compound Name: CID 158413884
• PubChem CID: 158413884
• Molecular Formula: C139H136BBrCl2F15N17NaO14
• Molecular Weight: 2738.30 g/mol
• Exact Mass: 2734.88
• IUPAC Name: —
• SMILES: Brc1cnc2cccnn12.C#Cc1cc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)ccc1C.C#Cc1cc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C.C#Cc1cc(C(=O)O)ccc1C.CC(=O)OC1(C)OO1.CN1CCCCC1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cl.Cl.Nc1ccc(C=O)c(C(F)(F)F)c1.[B-]C1(C)OO1.[Na+]
• InChI: InChI=1S/2C30H28F3N5O.C24H25F3N2O.C19H13F3O2.C10H8O2.C8H6F3NO.C6H4BrN3.C6H13N.C4H6O4.C2H3BO2.2ClH.Na/c2*1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-4-19-15-20(7-5-17(19)2)23(30)14-18-6-8-21(22(13-18)24(25,26)27)16-29-11-9-28(3)10-12-29;1-3-14-10-15(6-4-12(14)2)18(24)9-13-5-7-16(11-23)17(8-13)19(20,21)22;1-3-8-6-9(10(11)12)5-4-7(8)2;9-8(10,11)7-3-6(12)2-1-5(7)4-13;7-5-4-8-6-2-1-3-9-10(5)6;1-7-5-3-2-4-6-7;1-3(5)6-4(2)7-8-4;1-2(3)4-5-2;;;/h2*3-8,11,16,18-19H,12-15,17,20H2,1-2H3;1,5-8,13,15H,9-12,14,16H2,2-3H3;1,4-8,10-11H,9H2,2H3;1,4-6H,2H3,(H,11,12);1-4H,12H2;1-4H;2-6H2,1H3;1-2H3;1H3;2*1H;/q;;;;;;;;;-1;;;+1
• InChIKey: ZCWJZYTUOFTIHY-UHFFFAOYSA-N
• XLogP: 21.85
• TPSA: 355.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2738.30
LogP ≤ 5	21.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158413884?

The IUPAC name of CID 158413884 (CID 158413884) is not available.

What is the SMILES notation for CID 158413884?

The canonical SMILES for CID 158413884 is Brc1cnc2cccnn12.C#Cc1cc(C(=O)Cc2ccc(C=O)c(C(F)(F)F)c2)ccc1C.C#Cc1cc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C.C#Cc1cc(C(=O)O)ccc1C.CC(=O)OC1(C)OO1.CN1CCCCC1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cl.Cl.Nc1ccc(C=O)c(C(F)(F)F)c1.[B-]C1(C)OO1.[Na+].

What is the InChIKey of CID 158413884?

The InChIKey is ZCWJZYTUOFTIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H28F3N5O.C24H25F3N2O.C19H13F3O2.C10H8O2.C8H6F3NO.C6H4BrN3.C6H13N.C4H6O4.C2H3BO2.2ClH.Na/c2*1-21-5-7-24(18-23(21)9-10-26-19-34-29-4-3-11-35-38(26)29)28(39)17-22-6-8-25(27(16-22)30(31,32)33)20-37-14-12-36(2)13-15-37;1-4-19-15-20(7-5-17(19)2)23(30)14-18-6-8-21(22(13-18)24(25,26)27)16-29-11-9-28(3)10-12-29;1-3-14-10-15(6-4-12(14)2)18(24)9-13-5-7-16(11-23)17(8-13)19(20,21)22;1-3-8-6-9(10(11)12)5-4-7(8)2;9-8(10,11)7-3-6(12)2-1-5(7)4-13;7-5-4-8-6-2-1-3-9-10(5)6;1-7-5-3-2-4-6-7;1-3(5)6-4(2)7-8-4;1-2(3)4-5-2;;;/h2*3-8,11,16,18-19H,12-15,17,20H2,1-2H3;1,5-8,13,15H,9-12,14,16H2,2-3H3;1,4-8,10-11H,9H2,2H3;1,4-6H,2H3,(H,11,12);1-4H,12H2;1-4H;2-6H2,1H3;1-2H3;1H3;2*1H;/q;;;;;;;;;-1;;;+1.

What are the key properties of CID 158413884?

CID 158413884 has a molecular weight of 2738.30 g/mol, XLogP of 21.85, 22 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158413884 is sourced from PubChem (CID 158413884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).