CID 158024182

C82H84BBr2N16O2S — CID 158024182

IUPAC—
SMILESC.CN(C)c1ccc(-c2cc3ncccc3c(=O)[nH]2)cc1-c1ccccc1.CN(C)c1ccc(-c2cc3ncccc3c(=O)[nH]2)cc1Br.CN(C)c1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1-c1ccccc1.[B]=NS.[C-]#[N+]c1ccc(N(C)C)c(Br)c1.[C-]#[N+]c1ccc(N(C)C)cc1
InChIInChI=1S/C25H27N5.C22H19N3O.C16H14BrN3O.C9H9BrN2.C9H10N2.CH4.BHNS/c1-30(2)24-12-11-19(16-21(24)18-8-4-3-5-9-18)22-17-23-20(10-6-14-27-23)25(29-22)28-15-7-13-26;1-25(2)21-11-10-16(13-18(21)15-7-4-3-5-8-15)19-14-20-17(22(26)24-19)9-6-12-23-20;1-20(2)15-6-5-10(8-12(15)17)13-9-14-11(16(21)19-13)4-3-7-18-14;1-11-7-4-5-9(12(2)3)8(10)6-7;1-10-8-4-6-9(7-5-8)11(2)3;;1-2-3/h3-6,8-12,14,16-17H,7,13,15,26H2,1-2H3,(H,28,29);3-14H,1-2H3,(H,24,26);3-9H,1-2H3,(H,19,21);4-6H,2-3H3;4-7H,2-3H3;1H4;3H
InChIKeyJAVHTPCWCRNDFI-UHFFFAOYSA-N
MW1528.37 g/mol
LogP18.72
Rot. Bonds14

About CID 158024182

CID 158024182 (PubChem CID 158024182) has the molecular formula C82H84BBr2N16O2S and a molecular weight of 1528.37 g/mol.

Molecular Properties

Compound NameCID 158024182
PubChem CID158024182
Molecular FormulaC82H84BBr2N16O2S
Molecular Weight1528.37 g/mol
Exact Mass1525.51
IUPAC Name—
SMILESC.CN(C)c1ccc(-c2cc3ncccc3c(=O)[nH]2)cc1-c1ccccc1.CN(C)c1ccc(-c2cc3ncccc3c(=O)[nH]2)cc1Br.CN(C)c1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1-c1ccccc1.[B]=NS.[C-]#[N+]c1ccc(N(C)C)c(Br)c1.[C-]#[N+]c1ccc(N(C)C)cc1
InChIInChI=1S/C25H27N5.C22H19N3O.C16H14BrN3O.C9H9BrN2.C9H10N2.CH4.BHNS/c1-30(2)24-12-11-19(16-21(24)18-8-4-3-5-9-18)22-17-23-20(10-6-14-27-23)25(29-22)28-15-7-13-26;1-25(2)21-11-10-16(13-18(21)15-7-4-3-5-8-15)19-14-20-17(22(26)24-19)9-6-12-23-20;1-20(2)15-6-5-10(8-12(15)17)13-9-14-11(16(21)19-13)4-3-7-18-14;1-11-7-4-5-9(12(2)3)8(10)6-7;1-10-8-4-6-9(7-5-8)11(2)3;;1-2-3/h3-6,8-12,14,16-17H,7,13,15,26H2,1-2H3,(H,28,29);3-14H,1-2H3,(H,24,26);3-9H,1-2H3,(H,19,21);4-6H,2-3H3;4-7H,2-3H3;1H4;3H
InChIKeyJAVHTPCWCRNDFI-UHFFFAOYSA-N
XLogP18.72
TPSA192.61 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001528.37
LogP ≤ 518.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 158024182 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 158024182?
The IUPAC name of CID 158024182 (CID 158024182) is not available.
What is the SMILES notation for CID 158024182?
The canonical SMILES for CID 158024182 is C.CN(C)c1ccc(-c2cc3ncccc3c(=O)[nH]2)cc1-c1ccccc1.CN(C)c1ccc(-c2cc3ncccc3c(=O)[nH]2)cc1Br.CN(C)c1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1-c1ccccc1.[B]=NS.[C-]#[N+]c1ccc(N(C)C)c(Br)c1.[C-]#[N+]c1ccc(N(C)C)cc1.
What is the InChIKey of CID 158024182?
The InChIKey is JAVHTPCWCRNDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5.C22H19N3O.C16H14BrN3O.C9H9BrN2.C9H10N2.CH4.BHNS/c1-30(2)24-12-11-19(16-21(24)18-8-4-3-5-9-18)22-17-23-20(10-6-14-27-23)25(29-22)28-15-7-13-26;1-25(2)21-11-10-16(13-18(21)15-7-4-3-5-8-15)19-14-20-17(22(26)24-19)9-6-12-23-20;1-20(2)15-6-5-10(8-12(15)17)13-9-14-11(16(21)19-13)4-3-7-18-14;1-11-7-4-5-9(12(2)3)8(10)6-7;1-10-8-4-6-9(7-5-8)11(2)3;;1-2-3/h3-6,8-12,14,16-17H,7,13,15,26H2,1-2H3,(H,28,29);3-14H,1-2H3,(H,24,26);3-9H,1-2H3,(H,19,21);4-6H,2-3H3;4-7H,2-3H3;1H4;3H.
What are the key properties of CID 158024182?
CID 158024182 has a molecular weight of 1528.37 g/mol, XLogP of 18.72, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158024182 is sourced from PubChem (CID 158024182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).