CID 158703592

C192H257BBr8Cl2N24O22 — CID 158703592

About CID 158703592

CID 158703592 (PubChem CID 158703592) has the molecular formula C192H257BBr8Cl2N24O22 and a molecular weight of 3974.26 g/mol.

Molecular Properties

• Compound Name: CID 158703592
• PubChem CID: 158703592
• Molecular Formula: C192H257BBr8Cl2N24O22
• Molecular Weight: 3974.26 g/mol
• Exact Mass: 3963.27
• IUPAC Name: —
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=C(N)c1cc(C)cc(Br)c1.C=CC1=C(C)C(=O)N(c2cc(Cn3c(C(=O)c4cc(C)cc(Br)c4)c(C(C)C)c(=O)[nH]c3=O)cc(C)n2)C1=O.COc1nc(Cl)c(C(C)C)c(OC)n1.COc1nc(OC)c(C(C)C)c(C(=O)c2cc(C)cc(Br)c2)n1.COc1nc(OC)c(C(C)C)c(C(C#N)c2cc(C)cc(Br)c2)n1.Cc1cc(Br)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(C)nc(N)c2)c1.Cc1cc(Br)cc(CBr)c1.Cc1cc(C)cc(Br)c1.Cc1cc(C)nc(N)c1.Cc1cc(C)nc(N2C(=O)c3ccccc3C2=O)c1.Cc1cc(CCl)cc(N2C(=O)c3ccccc3C2=O)n1.[B]c1cc(C)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1
• InChI: InChI=1S/C29H27BrN4O5.C22H23BrN4O3.C18H20BrN3O2.C17H19BrN2O3.C15H15BN2O3.C15H11ClN2O2.C15H12N2O2.C9H10BrN.C9H13ClN2O2.C8H8Br2.C8H9Br.C7H10N2.20CH4/c1-7-21-17(6)27(37)34(28(21)38)22-11-18(10-16(5)31-22)13-33-24(23(14(2)3)26(36)32-29(33)39)25(35)19-8-15(4)9-20(30)12-19;1-11(2)18-19(20(28)15-5-12(3)6-16(23)9-15)27(22(30)26-21(18)29)10-14-7-13(4)25-17(24)8-14;1-10(2)15-16(21-18(24-5)22-17(15)23-4)14(9-20)12-6-11(3)7-13(19)8-12;1-9(2)13-14(19-17(23-5)20-16(13)22-4)15(21)11-6-10(3)7-12(18)8-11;1-7(2)11-12(17-15(21)18-14(11)20)13(19)9-4-8(3)5-10(16)6-9;1-9-6-10(8-16)7-13(17-9)18-14(19)11-4-2-3-5-12(11)15(18)20;1-9-7-10(2)16-13(8-9)17-14(18)11-5-3-4-6-12(11)15(17)19;1-6-3-8(7(2)11)5-9(10)4-6;1-5(2)6-7(10)11-9(14-4)12-8(6)13-3;1-6-2-7(5-9)4-8(10)3-6;1-6-3-7(2)5-8(9)4-6;1-5-3-6(2)9-7(8)4-5;;;;;;;;;;;;;;;;;;;;/h7-12,14H,1,13H2,2-6H3,(H,32,36,39);5-9,11H,10H2,1-4H3,(H2,24,25)(H,26,29,30);6-8,10,14H,1-5H3;6-9H,1-5H3;4-7H,1-3H3,(H2,17,18,20,21);2-7H,8H2,1H3;3-8H,1-2H3;3-5H,2,11H2,1H3;5H,1-4H3;2-4H,5H2,1H3;3-5H,1-2H3;3-4H,1-2H3,(H2,8,9);20*1H4
• InChIKey: MLDHRCFSALHCNQ-UHFFFAOYSA-N
• XLogP: 47.27
• TPSA: 654.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 33
• Heavy Atoms: 249
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3974.26
LogP ≤ 5	47.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158703592?

The IUPAC name of CID 158703592 (CID 158703592) is not available.

What is the SMILES notation for CID 158703592?

The canonical SMILES for CID 158703592 is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C=C(N)c1cc(C)cc(Br)c1.C=CC1=C(C)C(=O)N(c2cc(Cn3c(C(=O)c4cc(C)cc(Br)c4)c(C(C)C)c(=O)[nH]c3=O)cc(C)n2)C1=O.COc1nc(Cl)c(C(C)C)c(OC)n1.COc1nc(OC)c(C(C)C)c(C(=O)c2cc(C)cc(Br)c2)n1.COc1nc(OC)c(C(C)C)c(C(C#N)c2cc(C)cc(Br)c2)n1.Cc1cc(Br)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2cc(C)nc(N)c2)c1.Cc1cc(Br)cc(CBr)c1.Cc1cc(C)cc(Br)c1.Cc1cc(C)nc(N)c1.Cc1cc(C)nc(N2C(=O)c3ccccc3C2=O)c1.Cc1cc(CCl)cc(N2C(=O)c3ccccc3C2=O)n1.[B]c1cc(C)cc(C(=O)c2[nH]c(=O)[nH]c(=O)c2C(C)C)c1.

What is the InChIKey of CID 158703592?

The InChIKey is MLDHRCFSALHCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN4O5.C22H23BrN4O3.C18H20BrN3O2.C17H19BrN2O3.C15H15BN2O3.C15H11ClN2O2.C15H12N2O2.C9H10BrN.C9H13ClN2O2.C8H8Br2.C8H9Br.C7H10N2.20CH4/c1-7-21-17(6)27(37)34(28(21)38)22-11-18(10-16(5)31-22)13-33-24(23(14(2)3)26(36)32-29(33)39)25(35)19-8-15(4)9-20(30)12-19;1-11(2)18-19(20(28)15-5-12(3)6-16(23)9-15)27(22(30)26-21(18)29)10-14-7-13(4)25-17(24)8-14;1-10(2)15-16(21-18(24-5)22-17(15)23-4)14(9-20)12-6-11(3)7-13(19)8-12;1-9(2)13-14(19-17(23-5)20-16(13)22-4)15(21)11-6-10(3)7-12(18)8-11;1-7(2)11-12(17-15(21)18-14(11)20)13(19)9-4-8(3)5-10(16)6-9;1-9-6-10(8-16)7-13(17-9)18-14(19)11-4-2-3-5-12(11)15(18)20;1-9-7-10(2)16-13(8-9)17-14(18)11-5-3-4-6-12(11)15(17)19;1-6-3-8(7(2)11)5-9(10)4-6;1-5(2)6-7(10)11-9(14-4)12-8(6)13-3;1-6-2-7(5-9)4-8(10)3-6;1-6-3-7(2)5-8(9)4-6;1-5-3-6(2)9-7(8)4-5;;;;;;;;;;;;;;;;;;;;/h7-12,14H,1,13H2,2-6H3,(H,32,36,39);5-9,11H,10H2,1-4H3,(H2,24,25)(H,26,29,30);6-8,10,14H,1-5H3;6-9H,1-5H3;4-7H,1-3H3,(H2,17,18,20,21);2-7H,8H2,1H3;3-8H,1-2H3;3-5H,2,11H2,1H3;5H,1-4H3;2-4H,5H2,1H3;3-5H,1-2H3;3-4H,1-2H3,(H2,8,9);20*1H4.

What are the key properties of CID 158703592?

CID 158703592 has a molecular weight of 3974.26 g/mol, XLogP of 47.27, 33 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158703592 is sourced from PubChem (CID 158703592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).