CID 157254707

C85H100B2BrF4N28O10S — CID 157254707

IUPAC—
SMILESCC#N.CC(C)(C)OC(=O)N1CCn2nnc(-c3ccc(F)cc3)c2C1.CC(C)(C)OC(=O)N1CCn2nnc(Br)c2C1.CC(C)(C)OC(=O)N1CCn2nncc2C1.Fc1ccc(-c2nnn3c2CNCC3)cc1.O=C(Nc1ccccc1)N1CCn2nnc(-c3ccc(F)cc3)c2C1.O=C=Nc1ccccc1.OB(O)c1ccc(F)cc1.[B]=NS.c1nnn2c1CNCC2
InChIInChI=1S/C18H16FN5O.C16H19FN4O2.C11H11FN4.C10H15BrN4O2.C10H16N4O2.C7H5NO.C6H6BFO2.C5H8N4.C2H3N.BHNS/c19-14-8-6-13(7-9-14)17-16-12-23(10-11-24(16)22-21-17)18(25)20-15-4-2-1-3-5-15;1-16(2,3)23-15(22)20-8-9-21-13(10-20)14(18-19-21)11-4-6-12(17)7-5-11;12-9-3-1-8(2-4-9)11-10-7-13-5-6-16(10)15-14-11;1-10(2,3)17-9(16)14-4-5-15-7(6-14)8(11)12-13-15;1-10(2,3)16-9(15)13-4-5-14-8(7-13)6-11-12-14;9-6-8-7-4-2-1-3-5-7;8-6-3-1-5(2-4-6)7(9)10;1-2-9-5(3-6-1)4-7-8-9;2*1-2-3/h1-9H,10-12H2,(H,20,25);4-7H,8-10H2,1-3H3;1-4,13H,5-7H2;4-6H2,1-3H3;6H,4-5,7H2,1-3H3;1-5H;1-4,9-10H;4,6H,1-3H2;1H3;3H
InChIKeyDSFIZERSZJCSCN-UHFFFAOYSA-N
MW1883.51 g/mol
LogP11.23
Rot. Bonds6

About CID 157254707

CID 157254707 (PubChem CID 157254707) has the molecular formula C85H100B2BrF4N28O10S and a molecular weight of 1883.51 g/mol.

Molecular Properties

Compound NameCID 157254707
PubChem CID157254707
Molecular FormulaC85H100B2BrF4N28O10S
Molecular Weight1883.51 g/mol
Exact Mass1881.72
IUPAC Name—
SMILESCC#N.CC(C)(C)OC(=O)N1CCn2nnc(-c3ccc(F)cc3)c2C1.CC(C)(C)OC(=O)N1CCn2nnc(Br)c2C1.CC(C)(C)OC(=O)N1CCn2nncc2C1.Fc1ccc(-c2nnn3c2CNCC3)cc1.O=C(Nc1ccccc1)N1CCn2nnc(-c3ccc(F)cc3)c2C1.O=C=Nc1ccccc1.OB(O)c1ccc(F)cc1.[B]=NS.c1nnn2c1CNCC2
InChIInChI=1S/C18H16FN5O.C16H19FN4O2.C11H11FN4.C10H15BrN4O2.C10H16N4O2.C7H5NO.C6H6BFO2.C5H8N4.C2H3N.BHNS/c19-14-8-6-13(7-9-14)17-16-12-23(10-11-24(16)22-21-17)18(25)20-15-4-2-1-3-5-15;1-16(2,3)23-15(22)20-8-9-21-13(10-20)14(18-19-21)11-4-6-12(17)7-5-11;12-9-3-1-8(2-4-9)11-10-7-13-5-6-16(10)15-14-11;1-10(2,3)17-9(16)14-4-5-15-7(6-14)8(11)12-13-15;1-10(2,3)16-9(15)13-4-5-14-8(7-13)6-11-12-14;9-6-8-7-4-2-1-3-5-7;8-6-3-1-5(2-4-6)7(9)10;1-2-9-5(3-6-1)4-7-8-9;2*1-2-3/h1-9H,10-12H2,(H,20,25);4-7H,8-10H2,1-3H3;1-4,13H,5-7H2;4-6H2,1-3H3;6H,4-5,7H2,1-3H3;1-5H;1-4,9-10H;4,6H,1-3H2;1H3;3H
InChIKeyDSFIZERSZJCSCN-UHFFFAOYSA-N
XLogP11.23
TPSA435.32 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds6
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001883.51
LogP ≤ 511.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157254707?
The IUPAC name of CID 157254707 (CID 157254707) is not available.
What is the SMILES notation for CID 157254707?
The canonical SMILES for CID 157254707 is CC#N.CC(C)(C)OC(=O)N1CCn2nnc(-c3ccc(F)cc3)c2C1.CC(C)(C)OC(=O)N1CCn2nnc(Br)c2C1.CC(C)(C)OC(=O)N1CCn2nncc2C1.Fc1ccc(-c2nnn3c2CNCC3)cc1.O=C(Nc1ccccc1)N1CCn2nnc(-c3ccc(F)cc3)c2C1.O=C=Nc1ccccc1.OB(O)c1ccc(F)cc1.[B]=NS.c1nnn2c1CNCC2.
What is the InChIKey of CID 157254707?
The InChIKey is DSFIZERSZJCSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O.C16H19FN4O2.C11H11FN4.C10H15BrN4O2.C10H16N4O2.C7H5NO.C6H6BFO2.C5H8N4.C2H3N.BHNS/c19-14-8-6-13(7-9-14)17-16-12-23(10-11-24(16)22-21-17)18(25)20-15-4-2-1-3-5-15;1-16(2,3)23-15(22)20-8-9-21-13(10-20)14(18-19-21)11-4-6-12(17)7-5-11;12-9-3-1-8(2-4-9)11-10-7-13-5-6-16(10)15-14-11;1-10(2,3)17-9(16)14-4-5-15-7(6-14)8(11)12-13-15;1-10(2,3)16-9(15)13-4-5-14-8(7-13)6-11-12-14;9-6-8-7-4-2-1-3-5-7;8-6-3-1-5(2-4-6)7(9)10;1-2-9-5(3-6-1)4-7-8-9;2*1-2-3/h1-9H,10-12H2,(H,20,25);4-7H,8-10H2,1-3H3;1-4,13H,5-7H2;4-6H2,1-3H3;6H,4-5,7H2,1-3H3;1-5H;1-4,9-10H;4,6H,1-3H2;1H3;3H.
What are the key properties of CID 157254707?
CID 157254707 has a molecular weight of 1883.51 g/mol, XLogP of 11.23, 6 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157254707 is sourced from PubChem (CID 157254707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).