CID 158390790

C128H161B6Br2F4I3N24O18 — CID 158390790

About CID 158390790

CID 158390790 (PubChem CID 158390790) has the molecular formula C128H161B6Br2F4I3N24O18 and a molecular weight of 3005.23 g/mol.

Molecular Properties

• Compound Name: CID 158390790
• PubChem CID: 158390790
• Molecular Formula: C128H161B6Br2F4I3N24O18
• Molecular Weight: 3005.23 g/mol
• Exact Mass: 3002.84
• IUPAC Name: —
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCN(Cc1cncc(-c2ccc3c(c2)c(-c2nc4c(F)cc(F)cc4[nH]2)nn3C2CCCCO2)c1C)B(C)O.CCN(Cc1cncc(-c2ccc3c(c2)c(C=O)nn3C2CCCCO2)c1C)B(C)O.CON(C)C(=O)c1n[nH]c2ccc(I)cc12.CON(C)C(=O)c1nn(C2CCCCO2)c2ccc(I)cc12.C[B]ON(CC)Cc1cncc(Br)c1C.C[B]ON(CC)Cc1cncc(Br)c1C.Nc1cc(F)cc(F)c1N.O=Cc1nn(C2CCCCO2)c2ccc(I)cc12
• InChI: InChI=1S/C29H31BF2N6O2.C23H29BN4O3.C15H18IN3O3.C13H13IN2O2.C12H24B2O4.2C10H15BBrN2O.C10H10IN3O2.C6H6F2N2/c1-4-37(30(3)39)16-19-14-33-15-22(17(19)2)18-8-9-25-21(11-18)27(36-38(25)26-7-5-6-10-40-26)29-34-24-13-20(31)12-23(32)28(24)35-29;1-4-27(24(3)30)14-18-12-25-13-20(16(18)2)17-8-9-22-19(11-17)21(15-29)26-28(22)23-7-5-6-10-31-23;1-18(21-2)15(20)14-11-9-10(16)6-7-12(11)19(17-14)13-5-3-4-8-22-13;14-9-4-5-12-10(7-9)11(8-17)15-16(12)13-3-1-2-6-18-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*1-4-14(15-11-3)7-9-5-13-6-10(12)8(9)2;1-14(16-2)10(15)9-7-5-6(11)3-4-8(7)12-13-9;7-3-1-4(8)6(10)5(9)2-3/h8-9,11-15,26,39H,4-7,10,16H2,1-3H3,(H,34,35);8-9,11-13,15,23,30H,4-7,10,14H2,1-3H3;6-7,9,13H,3-5,8H2,1-2H3;4-5,7-8,13H,1-3,6H2;1-8H3;2*5-6H,4,7H2,1-3H3;3-5H,1-2H3,(H,12,13);1-2H,9-10H2
• InChIKey: MAISHLHMYNFPOH-UHFFFAOYSA-N
• XLogP: 26.16
• TPSA: 471.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 32
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3005.23
LogP ≤ 5	26.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158390790?

The IUPAC name of CID 158390790 (CID 158390790) is not available.

What is the SMILES notation for CID 158390790?

The canonical SMILES for CID 158390790 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCN(Cc1cncc(-c2ccc3c(c2)c(-c2nc4c(F)cc(F)cc4[nH]2)nn3C2CCCCO2)c1C)B(C)O.CCN(Cc1cncc(-c2ccc3c(c2)c(C=O)nn3C2CCCCO2)c1C)B(C)O.CON(C)C(=O)c1n[nH]c2ccc(I)cc12.CON(C)C(=O)c1nn(C2CCCCO2)c2ccc(I)cc12.C[B]ON(CC)Cc1cncc(Br)c1C.C[B]ON(CC)Cc1cncc(Br)c1C.Nc1cc(F)cc(F)c1N.O=Cc1nn(C2CCCCO2)c2ccc(I)cc12.

What is the InChIKey of CID 158390790?

The InChIKey is MAISHLHMYNFPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BF2N6O2.C23H29BN4O3.C15H18IN3O3.C13H13IN2O2.C12H24B2O4.2C10H15BBrN2O.C10H10IN3O2.C6H6F2N2/c1-4-37(30(3)39)16-19-14-33-15-22(17(19)2)18-8-9-25-21(11-18)27(36-38(25)26-7-5-6-10-40-26)29-34-24-13-20(31)12-23(32)28(24)35-29;1-4-27(24(3)30)14-18-12-25-13-20(16(18)2)17-8-9-22-19(11-17)21(15-29)26-28(22)23-7-5-6-10-31-23;1-18(21-2)15(20)14-11-9-10(16)6-7-12(11)19(17-14)13-5-3-4-8-22-13;14-9-4-5-12-10(7-9)11(8-17)15-16(12)13-3-1-2-6-18-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;2*1-4-14(15-11-3)7-9-5-13-6-10(12)8(9)2;1-14(16-2)10(15)9-7-5-6(11)3-4-8(7)12-13-9;7-3-1-4(8)6(10)5(9)2-3/h8-9,11-15,26,39H,4-7,10,16H2,1-3H3,(H,34,35);8-9,11-13,15,23,30H,4-7,10,14H2,1-3H3;6-7,9,13H,3-5,8H2,1-2H3;4-5,7-8,13H,1-3,6H2;1-8H3;2*5-6H,4,7H2,1-3H3;3-5H,1-2H3,(H,12,13);1-2H,9-10H2.

What are the key properties of CID 158390790?

CID 158390790 has a molecular weight of 3005.23 g/mol, XLogP of 26.16, 32 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158390790 is sourced from PubChem (CID 158390790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).