CID 158679742

C86H100BBr2N16O2S — CID 158679742

IUPAC—
SMILESC.C.C.C.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
InChIInChI=1S/C25H27N5.C22H19N3O.C16H14BrN3O.C9H9BrN2.C9H10N2.5CH4.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;5*1H4;3H
InChIKeyWOYBOVCPJYMIFT-UHFFFAOYSA-N
MW1592.54 g/mol
LogP21.27
Rot. Bonds14

About CID 158679742

CID 158679742 (PubChem CID 158679742) has the molecular formula C86H100BBr2N16O2S and a molecular weight of 1592.54 g/mol.

Molecular Properties

Compound NameCID 158679742
PubChem CID158679742
Molecular FormulaC86H100BBr2N16O2S
Molecular Weight1592.54 g/mol
Exact Mass1589.64
IUPAC Name—
SMILESC.C.C.C.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
InChIInChI=1S/C25H27N5.C22H19N3O.C16H14BrN3O.C9H9BrN2.C9H10N2.5CH4.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;5*1H4;3H
InChIKeyWOYBOVCPJYMIFT-UHFFFAOYSA-N
XLogP21.27
TPSA192.61 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001592.54
LogP ≤ 521.27
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 158679742?
The IUPAC name of CID 158679742 (CID 158679742) is not available.
What is the SMILES notation for CID 158679742?
The canonical SMILES for CID 158679742 is C.C.C.C.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 158679742?
The InChIKey is WOYBOVCPJYMIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5.C22H19N3O.C16H14BrN3O.C9H9BrN2.C9H10N2.5CH4.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;5*1H4;3H.
What are the key properties of CID 158679742?
CID 158679742 has a molecular weight of 1592.54 g/mol, XLogP of 21.27, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158679742 is sourced from PubChem (CID 158679742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).