CID 167576303

C77H96BF9I2N11O11S2 — CID 167576303

IUPAC—
SMILESC#CCNc1ccc(S(C)(=O)=O)cc1OC.C1CCOC1.CN1CCC(=O)CC1.COc1cc(N)c2cc(I)n(CC(F)(F)F)c2c1.COc1cc(NC2CCN(C)CC2)c2cc(C#CCNc3ccc(S(C)(=O)=O)cc3OC)n(CC(F)(F)F)c2c1.COc1cc(NC2CCN(C)CC2)c2cc(I)n(CC(F)(F)F)c2c1.[B]
InChIInChI=1S/C28H33F3N4O4S.C17H21F3IN3O.C11H10F3IN2O.C11H13NO3S.C6H11NO.C4H8O.B/c1-34-12-9-19(10-13-34)33-25-15-21(38-2)16-26-23(25)14-20(35(26)18-28(29,30)31)6-5-11-32-24-8-7-22(40(4,36)37)17-27(24)39-3;1-23-5-3-11(4-6-23)22-14-7-12(25-2)8-15-13(14)9-16(21)24(15)10-17(18,19)20;1-18-6-2-8(16)7-4-10(15)17(9(7)3-6)5-11(12,13)14;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;1-7-4-2-6(8)3-5-7;1-2-4-5-3-1;/h7-8,14-17,19,32-33H,9-13,18H2,1-4H3;7-9,11,22H,3-6,10H2,1-2H3;2-4H,5,16H2,1H3;1,5-6,8,12H,7H2,2-3H3;2-5H2,1H3;1-4H2;
InChIKeyDVNPRDQBMUBJGY-UHFFFAOYSA-N
MW1851.42 g/mol
LogP14.16
Rot. Bonds18

About CID 167576303

CID 167576303 (PubChem CID 167576303) has the molecular formula C77H96BF9I2N11O11S2 and a molecular weight of 1851.42 g/mol.

Molecular Properties

Compound NameCID 167576303
PubChem CID167576303
Molecular FormulaC77H96BF9I2N11O11S2
Molecular Weight1851.42 g/mol
Exact Mass1850.48
IUPAC Name—
SMILESC#CCNc1ccc(S(C)(=O)=O)cc1OC.C1CCOC1.CN1CCC(=O)CC1.COc1cc(N)c2cc(I)n(CC(F)(F)F)c2c1.COc1cc(NC2CCN(C)CC2)c2cc(C#CCNc3ccc(S(C)(=O)=O)cc3OC)n(CC(F)(F)F)c2c1.COc1cc(NC2CCN(C)CC2)c2cc(I)n(CC(F)(F)F)c2c1.[B]
InChIInChI=1S/C28H33F3N4O4S.C17H21F3IN3O.C11H10F3IN2O.C11H13NO3S.C6H11NO.C4H8O.B/c1-34-12-9-19(10-13-34)33-25-15-21(38-2)16-26-23(25)14-20(35(26)18-28(29,30)31)6-5-11-32-24-8-7-22(40(4,36)37)17-27(24)39-3;1-23-5-3-11(4-6-23)22-14-7-12(25-2)8-15-13(14)9-16(21)24(15)10-17(18,19)20;1-18-6-2-8(16)7-4-10(15)17(9(7)3-6)5-11(12,13)14;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;1-7-4-2-6(8)3-5-7;1-2-4-5-3-1;/h7-8,14-17,19,32-33H,9-13,18H2,1-4H3;7-9,11,22H,3-6,10H2,1-2H3;2-4H,5,16H2,1H3;1,5-6,8,12H,7H2,2-3H3;2-5H2,1H3;1-4H2;
InChIKeyDVNPRDQBMUBJGY-UHFFFAOYSA-N
XLogP14.16
TPSA239.38 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001851.42
LogP ≤ 514.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167576303?
The IUPAC name of CID 167576303 (CID 167576303) is not available.
What is the SMILES notation for CID 167576303?
The canonical SMILES for CID 167576303 is C#CCNc1ccc(S(C)(=O)=O)cc1OC.C1CCOC1.CN1CCC(=O)CC1.COc1cc(N)c2cc(I)n(CC(F)(F)F)c2c1.COc1cc(NC2CCN(C)CC2)c2cc(C#CCNc3ccc(S(C)(=O)=O)cc3OC)n(CC(F)(F)F)c2c1.COc1cc(NC2CCN(C)CC2)c2cc(I)n(CC(F)(F)F)c2c1.[B].
What is the InChIKey of CID 167576303?
The InChIKey is DVNPRDQBMUBJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O4S.C17H21F3IN3O.C11H10F3IN2O.C11H13NO3S.C6H11NO.C4H8O.B/c1-34-12-9-19(10-13-34)33-25-15-21(38-2)16-26-23(25)14-20(35(26)18-28(29,30)31)6-5-11-32-24-8-7-22(40(4,36)37)17-27(24)39-3;1-23-5-3-11(4-6-23)22-14-7-12(25-2)8-15-13(14)9-16(21)24(15)10-17(18,19)20;1-18-6-2-8(16)7-4-10(15)17(9(7)3-6)5-11(12,13)14;1-4-7-12-10-6-5-9(16(3,13)14)8-11(10)15-2;1-7-4-2-6(8)3-5-7;1-2-4-5-3-1;/h7-8,14-17,19,32-33H,9-13,18H2,1-4H3;7-9,11,22H,3-6,10H2,1-2H3;2-4H,5,16H2,1H3;1,5-6,8,12H,7H2,2-3H3;2-5H2,1H3;1-4H2;.
What are the key properties of CID 167576303?
CID 167576303 has a molecular weight of 1851.42 g/mol, XLogP of 14.16, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167576303 is sourced from PubChem (CID 167576303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).