CID 160780494

C91H105B2Br2N10O16S — CID 160780494

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCN(c2c(C3CC3)ccc3cc(C(=O)O)cnc23)CC1.CCOC(=O)c1cnc2c(Br)c(C3CC3)ccc2c1.CCOC(=O)c1cnc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CC3)ccc2c1.CCOC(=O)c1cnc2cc(Br)ccc2c1.CCOC(=O)c1cnc2cc(C3CC3)ccc2c1.OB(O)C1CC1.[B]=NS
InChIInChI=1S/C24H31N3O4.C22H27N3O4.C15H14BrNO2.C15H15NO2.C12H10BrNO2.C3H7BO2.BHNS/c1-5-30-22(28)18-14-17-8-9-19(16-6-7-16)21(20(17)25-15-18)26-10-12-27(13-11-26)23(29)31-24(2,3)4;1-22(2,3)29-21(28)25-10-8-24(9-11-25)19-17(14-4-5-14)7-6-15-12-16(20(26)27)13-23-18(15)19;1-2-19-15(18)11-7-10-5-6-12(9-3-4-9)13(16)14(10)17-8-11;1-2-18-15(17)13-7-12-6-5-11(10-3-4-10)8-14(12)16-9-13;1-2-16-12(15)9-5-8-3-4-10(13)6-11(8)14-7-9;5-4(6)3-1-2-3;1-2-3/h8-9,14-16H,5-7,10-13H2,1-4H3;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27);5-9H,2-4H2,1H3;5-10H,2-4H2,1H3;3-7H,2H2,1H3;3,5-6H,1-2H2;3H
InChIKeyNEJFDDBCXUWBIT-UHFFFAOYSA-N
MW1808.39 g/mol
LogP18.53
Rot. Bonds16

About CID 160780494

CID 160780494 (PubChem CID 160780494) has the molecular formula C91H105B2Br2N10O16S and a molecular weight of 1808.39 g/mol.

Molecular Properties

Compound NameCID 160780494
PubChem CID160780494
Molecular FormulaC91H105B2Br2N10O16S
Molecular Weight1808.39 g/mol
Exact Mass1805.60
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCN(c2c(C3CC3)ccc3cc(C(=O)O)cnc23)CC1.CCOC(=O)c1cnc2c(Br)c(C3CC3)ccc2c1.CCOC(=O)c1cnc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CC3)ccc2c1.CCOC(=O)c1cnc2cc(Br)ccc2c1.CCOC(=O)c1cnc2cc(C3CC3)ccc2c1.OB(O)C1CC1.[B]=NS
InChIInChI=1S/C24H31N3O4.C22H27N3O4.C15H14BrNO2.C15H15NO2.C12H10BrNO2.C3H7BO2.BHNS/c1-5-30-22(28)18-14-17-8-9-19(16-6-7-16)21(20(17)25-15-18)26-10-12-27(13-11-26)23(29)31-24(2,3)4;1-22(2,3)29-21(28)25-10-8-24(9-11-25)19-17(14-4-5-14)7-6-15-12-16(20(26)27)13-23-18(15)19;1-2-19-15(18)11-7-10-5-6-12(9-3-4-9)13(16)14(10)17-8-11;1-2-18-15(17)13-7-12-6-5-11(10-3-4-10)8-14(12)16-9-13;1-2-16-12(15)9-5-8-3-4-10(13)6-11(8)14-7-9;5-4(6)3-1-2-3;1-2-3/h8-9,14-16H,5-7,10-13H2,1-4H3;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27);5-9H,2-4H2,1H3;5-10H,2-4H2,1H3;3-7H,2H2,1H3;3,5-6H,1-2H2;3H
InChIKeyNEJFDDBCXUWBIT-UHFFFAOYSA-N
XLogP18.53
TPSA325.33 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001808.39
LogP ≤ 518.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160780494?
The IUPAC name of CID 160780494 (CID 160780494) is not available.
What is the SMILES notation for CID 160780494?
The canonical SMILES for CID 160780494 is CC(C)(C)OC(=O)N1CCN(c2c(C3CC3)ccc3cc(C(=O)O)cnc23)CC1.CCOC(=O)c1cnc2c(Br)c(C3CC3)ccc2c1.CCOC(=O)c1cnc2c(N3CCN(C(=O)OC(C)(C)C)CC3)c(C3CC3)ccc2c1.CCOC(=O)c1cnc2cc(Br)ccc2c1.CCOC(=O)c1cnc2cc(C3CC3)ccc2c1.OB(O)C1CC1.[B]=NS.
What is the InChIKey of CID 160780494?
The InChIKey is NEJFDDBCXUWBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4.C22H27N3O4.C15H14BrNO2.C15H15NO2.C12H10BrNO2.C3H7BO2.BHNS/c1-5-30-22(28)18-14-17-8-9-19(16-6-7-16)21(20(17)25-15-18)26-10-12-27(13-11-26)23(29)31-24(2,3)4;1-22(2,3)29-21(28)25-10-8-24(9-11-25)19-17(14-4-5-14)7-6-15-12-16(20(26)27)13-23-18(15)19;1-2-19-15(18)11-7-10-5-6-12(9-3-4-9)13(16)14(10)17-8-11;1-2-18-15(17)13-7-12-6-5-11(10-3-4-10)8-14(12)16-9-13;1-2-16-12(15)9-5-8-3-4-10(13)6-11(8)14-7-9;5-4(6)3-1-2-3;1-2-3/h8-9,14-16H,5-7,10-13H2,1-4H3;6-7,12-14H,4-5,8-11H2,1-3H3,(H,26,27);5-9H,2-4H2,1H3;5-10H,2-4H2,1H3;3-7H,2H2,1H3;3,5-6H,1-2H2;3H.
What are the key properties of CID 160780494?
CID 160780494 has a molecular weight of 1808.39 g/mol, XLogP of 18.53, 16 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160780494 is sourced from PubChem (CID 160780494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).