CID 158199458

C37H37BCl5N8OS3 — CID 158199458

IUPAC—
SMILESCC(C)(C)[S@@](=O)N[C@@H]1CCCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nccn13)CC2.Clc1cccc(Sc2cnc(Cl)n3ccnc23)c1Cl.[B]
InChIInChI=1S/C25H31Cl2N5OS2.C12H6Cl3N3S.B/c1-24(2,3)35(33)30-20-8-5-9-25(20)10-13-31(14-11-25)23-29-16-19(22-28-12-15-32(22)23)34-18-7-4-6-17(26)21(18)27;13-7-2-1-3-8(10(7)14)19-9-6-17-12(15)18-5-4-16-11(9)18;/h4,6-7,12,15-16,20,30H,5,8-11,13-14H2,1-3H3;1-6H;/t20-,35-;;/m1../s1
InChIKeyVVXKLBATSDTQKM-VLWSLGHDSA-N
MW894.04 g/mol
LogP10.84
Rot. Bonds7

About CID 158199458

CID 158199458 (PubChem CID 158199458) has the molecular formula C37H37BCl5N8OS3 and a molecular weight of 894.04 g/mol.

Molecular Properties

Compound NameCID 158199458
PubChem CID158199458
Molecular FormulaC37H37BCl5N8OS3
Molecular Weight894.04 g/mol
Exact Mass891.08
IUPAC Name—
SMILESCC(C)(C)[S@@](=O)N[C@@H]1CCCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nccn13)CC2.Clc1cccc(Sc2cnc(Cl)n3ccnc23)c1Cl.[B]
InChIInChI=1S/C25H31Cl2N5OS2.C12H6Cl3N3S.B/c1-24(2,3)35(33)30-20-8-5-9-25(20)10-13-31(14-11-25)23-29-16-19(22-28-12-15-32(22)23)34-18-7-4-6-17(26)21(18)27;13-7-2-1-3-8(10(7)14)19-9-6-17-12(15)18-5-4-16-11(9)18;/h4,6-7,12,15-16,20,30H,5,8-11,13-14H2,1-3H3;1-6H;/t20-,35-;;/m1../s1
InChIKeyVVXKLBATSDTQKM-VLWSLGHDSA-N
XLogP10.84
TPSA92.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.04
LogP ≤ 510.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158199458?
The IUPAC name of CID 158199458 (CID 158199458) is not available.
What is the SMILES notation for CID 158199458?
The canonical SMILES for CID 158199458 is CC(C)(C)[S@@](=O)N[C@@H]1CCCC12CCN(c1ncc(Sc3cccc(Cl)c3Cl)c3nccn13)CC2.Clc1cccc(Sc2cnc(Cl)n3ccnc23)c1Cl.[B].
What is the InChIKey of CID 158199458?
The InChIKey is VVXKLBATSDTQKM-VLWSLGHDSA-N. The full InChI is InChI=1S/C25H31Cl2N5OS2.C12H6Cl3N3S.B/c1-24(2,3)35(33)30-20-8-5-9-25(20)10-13-31(14-11-25)23-29-16-19(22-28-12-15-32(22)23)34-18-7-4-6-17(26)21(18)27;13-7-2-1-3-8(10(7)14)19-9-6-17-12(15)18-5-4-16-11(9)18;/h4,6-7,12,15-16,20,30H,5,8-11,13-14H2,1-3H3;1-6H;/t20-,35-;;/m1../s1.
What are the key properties of CID 158199458?
CID 158199458 has a molecular weight of 894.04 g/mol, XLogP of 10.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158199458 is sourced from PubChem (CID 158199458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).