CID 176547199

C89H108B6IN9O24 — CID 176547199

About CID 176547199

CID 176547199 (PubChem CID 176547199) has the molecular formula C89H108B6IN9O24 and a molecular weight of 1879.66 g/mol.

Molecular Properties

• Compound Name: CID 176547199
• PubChem CID: 176547199
• Molecular Formula: C89H108B6IN9O24
• Molecular Weight: 1879.66 g/mol
• Exact Mass: 1879.71
• IUPAC Name: —
• SMILES: C.C.C#CC.C/C=C/c1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C1C2.C=C=C=C=C=C.C=CC.CC#Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C1C2.CN(C)c1cc(I)c(O)c2c1CC1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C2C1O.[B]B([B])B([B])[B]
• InChI: InChI=1S/C26H31N3O8.C26H29N3O8.C23H26IN3O8.C6H4.C3H6.C3H4.2CH4.B6/c2*1-6-7-10-8-13(28(2)3)11-9-12-15(21(32)14(11)19(10)30)23(34)26(37)17(20(12)31)18(29(4)5)22(33)16(24(26)35)25(27)36;1-26(2)10-6-9(24)17(29)11-7(10)5-8-12(18(11)30)20(32)23(35)14(16(8)28)15(27(3)4)19(31)13(21(23)33)22(25)34;1-3-5-6-4-2;2*1-3-2;;;1-5(2)6(3)4/h6-8,12,17-18,20,30-32,35,37H,9H2,1-5H3,(H2,27,36);8,12,17-18,20,30-32,35,37H,9H2,1-5H3,(H2,27,36);6,8,14-16,28-30,33,35H,5H2,1-4H3,(H2,25,34);1-2H2;3H,1H2,2H3;1H,2H3;2*1H4;/b7-6+;;;;;;;;/t2*12?,17?,18?,20?,26-;8?,14?,15-,16?,23-;;;;;;/m000....../s1
• InChIKey: SYOVBQYSMSQHPH-DRHKHEDASA-N
• XLogP: 1.25
• TPSA: 554.58 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 30
• Rotatable Bonds: 11
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1879.66
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 176547199?

The IUPAC name of CID 176547199 (CID 176547199) is not available.

What is the SMILES notation for CID 176547199?

The canonical SMILES for CID 176547199 is C.C.C#CC.C/C=C/c1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C1C2.C=C=C=C=C=C.C=CC.CC#Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C1C2.CN(C)c1cc(I)c(O)c2c1CC1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C2C1O.[B]B([B])B([B])[B].

What is the InChIKey of CID 176547199?

The InChIKey is SYOVBQYSMSQHPH-DRHKHEDASA-N. The full InChI is InChI=1S/C26H31N3O8.C26H29N3O8.C23H26IN3O8.C6H4.C3H6.C3H4.2CH4.B6/c2*1-6-7-10-8-13(28(2)3)11-9-12-15(21(32)14(11)19(10)30)23(34)26(37)17(20(12)31)18(29(4)5)22(33)16(24(26)35)25(27)36;1-26(2)10-6-9(24)17(29)11-7(10)5-8-12(18(11)30)20(32)23(35)14(16(8)28)15(27(3)4)19(31)13(21(23)33)22(25)34;1-3-5-6-4-2;2*1-3-2;;;1-5(2)6(3)4/h6-8,12,17-18,20,30-32,35,37H,9H2,1-5H3,(H2,27,36);8,12,17-18,20,30-32,35,37H,9H2,1-5H3,(H2,27,36);6,8,14-16,28-30,33,35H,5H2,1-4H3,(H2,25,34);1-2H2;3H,1H2,2H3;1H,2H3;2*1H4;/b7-6+;;;;;;;;/t2*12?,17?,18?,20?,26-;8?,14?,15-,16?,23-;;;;;;/m000....../s1.

What are the key properties of CID 176547199?

CID 176547199 has a molecular weight of 1879.66 g/mol, XLogP of 1.25, 11 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 176547199 is sourced from PubChem (CID 176547199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).