CID 158192920

C48H50ArCl5N17O2S — CID 158192920

IUPAC—
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccnc(-c3cnc4ccc(Cl)cn34)n2)C1.Cl.Clc1ccc2ncc(-c3nccc(Cl)n3)n2c1.N=S.N[C@H]1CCCN(c2ccnc(-c3cnc4ccc(Cl)cn34)n2)C1.[Ar]
InChIInChI=1S/C21H25ClN6O2.C16H17ClN6.C11H6Cl2N4.Ar.ClH.HNS/c1-21(2,3)30-20(29)25-15-5-4-10-27(13-15)18-8-9-23-19(26-18)16-11-24-17-7-6-14(22)12-28(16)17;17-11-3-4-14-20-8-13(23(14)9-11)16-19-6-5-15(21-16)22-7-1-2-12(18)10-22;12-7-1-2-10-15-5-8(17(10)6-7)11-14-4-3-9(13)16-11;;;1-2/h6-9,11-12,15H,4-5,10,13H2,1-3H3,(H,25,29);3-6,8-9,12H,1-2,7,10,18H2;1-6H;;1H;1H/t15-;12-;;;;/m00..../s1
InChIKeyCBVDWALSEQSNOE-YNZPSEMCSA-N
MW1146.32 g/mol
LogP10.13
Rot. Bonds6

About CID 158192920

CID 158192920 (PubChem CID 158192920) has the molecular formula C48H50ArCl5N17O2S and a molecular weight of 1146.32 g/mol.

Molecular Properties

Compound NameCID 158192920
PubChem CID158192920
Molecular FormulaC48H50ArCl5N17O2S
Molecular Weight1146.32 g/mol
Exact Mass1143.21
IUPAC Name—
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccnc(-c3cnc4ccc(Cl)cn34)n2)C1.Cl.Clc1ccc2ncc(-c3nccc(Cl)n3)n2c1.N=S.N[C@H]1CCCN(c2ccnc(-c3cnc4ccc(Cl)cn34)n2)C1.[Ar]
InChIInChI=1S/C21H25ClN6O2.C16H17ClN6.C11H6Cl2N4.Ar.ClH.HNS/c1-21(2,3)30-20(29)25-15-5-4-10-27(13-15)18-8-9-23-19(26-18)16-11-24-17-7-6-14(22)12-28(16)17;17-11-3-4-14-20-8-13(23(14)9-11)16-19-6-5-15(21-16)22-7-1-2-12(18)10-22;12-7-1-2-10-15-5-8(17(10)6-7)11-14-4-3-9(13)16-11;;;1-2/h6-9,11-12,15H,4-5,10,13H2,1-3H3,(H,25,29);3-6,8-9,12H,1-2,7,10,18H2;1-6H;;1H;1H/t15-;12-;;;;/m00..../s1
InChIKeyCBVDWALSEQSNOE-YNZPSEMCSA-N
XLogP10.13
TPSA223.92 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.32
LogP ≤ 510.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze CID 158192920 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158192920?
The IUPAC name of CID 158192920 (CID 158192920) is not available.
What is the SMILES notation for CID 158192920?
The canonical SMILES for CID 158192920 is CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccnc(-c3cnc4ccc(Cl)cn34)n2)C1.Cl.Clc1ccc2ncc(-c3nccc(Cl)n3)n2c1.N=S.N[C@H]1CCCN(c2ccnc(-c3cnc4ccc(Cl)cn34)n2)C1.[Ar].
What is the InChIKey of CID 158192920?
The InChIKey is CBVDWALSEQSNOE-YNZPSEMCSA-N. The full InChI is InChI=1S/C21H25ClN6O2.C16H17ClN6.C11H6Cl2N4.Ar.ClH.HNS/c1-21(2,3)30-20(29)25-15-5-4-10-27(13-15)18-8-9-23-19(26-18)16-11-24-17-7-6-14(22)12-28(16)17;17-11-3-4-14-20-8-13(23(14)9-11)16-19-6-5-15(21-16)22-7-1-2-12(18)10-22;12-7-1-2-10-15-5-8(17(10)6-7)11-14-4-3-9(13)16-11;;;1-2/h6-9,11-12,15H,4-5,10,13H2,1-3H3,(H,25,29);3-6,8-9,12H,1-2,7,10,18H2;1-6H;;1H;1H/t15-;12-;;;;/m00..../s1.
What are the key properties of CID 158192920?
CID 158192920 has a molecular weight of 1146.32 g/mol, XLogP of 10.13, 6 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158192920 is sourced from PubChem (CID 158192920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).