CID 157316835

C62H55B2Br5Cl4N13O9S — CID 157316835

IUPAC—
SMILESBrB(Br)Br.CCC(=O)CC(=O)c1ccc(OC)cc1.CCc1nc2cc(Cl)ncn2c1C(=O)c1cc(Br)c(O)c(Br)c1.CCc1nc2cc(Cl)ncn2c1C(=O)c1ccc(O)cc1.CCc1nc2cc(Cl)ncn2c1C(=O)c1ccc(OC)cc1.Nc1cc(Cl)ncn1.[B]=NS
InChIInChI=1S/C16H14ClN3O2.C15H10Br2ClN3O2.C15H12ClN3O2.C12H14O3.C4H4ClN3.BBr3.BHNS/c1-3-12-15(20-9-18-13(17)8-14(20)19-12)16(21)10-4-6-11(22-2)7-5-10;1-2-10-13(21-6-19-11(18)5-12(21)20-10)14(22)7-3-8(16)15(23)9(17)4-7;1-2-11-14(15(21)9-3-5-10(20)6-4-9)19-8-17-12(16)7-13(19)18-11;1-3-10(13)8-12(14)9-4-6-11(15-2)7-5-9;5-3-1-4(6)8-2-7-3;2-1(3)4;1-2-3/h4-9H,3H2,1-2H3;3-6,23H,2H2,1H3;3-8,20H,2H2,1H3;4-7H,3,8H2,1-2H3;1-2H,(H2,6,7,8);;3H
InChIKeyCGUUBRITMYWDRN-UHFFFAOYSA-N
MW1721.23 g/mol
LogP15.77
Rot. Bonds15

About CID 157316835

CID 157316835 (PubChem CID 157316835) has the molecular formula C62H55B2Br5Cl4N13O9S and a molecular weight of 1721.23 g/mol.

Molecular Properties

Compound NameCID 157316835
PubChem CID157316835
Molecular FormulaC62H55B2Br5Cl4N13O9S
Molecular Weight1721.23 g/mol
Exact Mass1713.88
IUPAC Name—
SMILESBrB(Br)Br.CCC(=O)CC(=O)c1ccc(OC)cc1.CCc1nc2cc(Cl)ncn2c1C(=O)c1cc(Br)c(O)c(Br)c1.CCc1nc2cc(Cl)ncn2c1C(=O)c1ccc(O)cc1.CCc1nc2cc(Cl)ncn2c1C(=O)c1ccc(OC)cc1.Nc1cc(Cl)ncn1.[B]=NS
InChIInChI=1S/C16H14ClN3O2.C15H10Br2ClN3O2.C15H12ClN3O2.C12H14O3.C4H4ClN3.BBr3.BHNS/c1-3-12-15(20-9-18-13(17)8-14(20)19-12)16(21)10-4-6-11(22-2)7-5-10;1-2-10-13(21-6-19-11(18)5-12(21)20-10)14(22)7-3-8(16)15(23)9(17)4-7;1-2-11-14(15(21)9-3-5-10(20)6-4-9)19-8-17-12(16)7-13(19)18-11;1-3-10(13)8-12(14)9-4-6-11(15-2)7-5-9;5-3-1-4(6)8-2-7-3;2-1(3)4;1-2-3/h4-9H,3H2,1-2H3;3-6,23H,2H2,1H3;3-8,20H,2H2,1H3;4-7H,3,8H2,1-2H3;1-2H,(H2,6,7,8);;3H
InChIKeyCGUUBRITMYWDRN-UHFFFAOYSA-N
XLogP15.77
TPSA299.00 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001721.23
LogP ≤ 515.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 157316835?
The IUPAC name of CID 157316835 (CID 157316835) is not available.
What is the SMILES notation for CID 157316835?
The canonical SMILES for CID 157316835 is BrB(Br)Br.CCC(=O)CC(=O)c1ccc(OC)cc1.CCc1nc2cc(Cl)ncn2c1C(=O)c1cc(Br)c(O)c(Br)c1.CCc1nc2cc(Cl)ncn2c1C(=O)c1ccc(O)cc1.CCc1nc2cc(Cl)ncn2c1C(=O)c1ccc(OC)cc1.Nc1cc(Cl)ncn1.[B]=NS.
What is the InChIKey of CID 157316835?
The InChIKey is CGUUBRITMYWDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2.C15H10Br2ClN3O2.C15H12ClN3O2.C12H14O3.C4H4ClN3.BBr3.BHNS/c1-3-12-15(20-9-18-13(17)8-14(20)19-12)16(21)10-4-6-11(22-2)7-5-10;1-2-10-13(21-6-19-11(18)5-12(21)20-10)14(22)7-3-8(16)15(23)9(17)4-7;1-2-11-14(15(21)9-3-5-10(20)6-4-9)19-8-17-12(16)7-13(19)18-11;1-3-10(13)8-12(14)9-4-6-11(15-2)7-5-9;5-3-1-4(6)8-2-7-3;2-1(3)4;1-2-3/h4-9H,3H2,1-2H3;3-6,23H,2H2,1H3;3-8,20H,2H2,1H3;4-7H,3,8H2,1-2H3;1-2H,(H2,6,7,8);;3H.
What are the key properties of CID 157316835?
CID 157316835 has a molecular weight of 1721.23 g/mol, XLogP of 15.77, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157316835 is sourced from PubChem (CID 157316835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).