4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile

C29H17BrN4S — CID 3111144

IUPAC4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile
SMILESN#Cc1c(N)nc2c(sc3nc(-c4ccccc4)cc(-c4ccccc4)c32)c1-c1ccc(Br)cc1
InChIInChI=1S/C29H17BrN4S/c30-20-13-11-19(12-14-20)24-22(16-31)28(32)34-26-25-21(17-7-3-1-4-8-17)15-23(18-9-5-2-6-10-18)33-29(25)35-27(24)26/h1-15H,(H2,32,34)
InChIKeyVJMWGDPQBOKGOR-UHFFFAOYSA-N
MW533.45 g/mol
LogP8.06
Rot. Bonds3

About 4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile

4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile (PubChem CID 3111144) has the molecular formula C29H17BrN4S and a molecular weight of 533.45 g/mol. Its IUPAC name is 4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile
PubChem CID3111144
Molecular FormulaC29H17BrN4S
Molecular Weight533.45 g/mol
Exact Mass532.04
IUPAC Name4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile
SMILESN#Cc1c(N)nc2c(sc3nc(-c4ccccc4)cc(-c4ccccc4)c32)c1-c1ccc(Br)cc1
InChIInChI=1S/C29H17BrN4S/c30-20-13-11-19(12-14-20)24-22(16-31)28(32)34-26-25-21(17-7-3-1-4-8-17)15-23(18-9-5-2-6-10-18)33-29(25)35-27(24)26/h1-15H,(H2,32,34)
InChIKeyVJMWGDPQBOKGOR-UHFFFAOYSA-N
XLogP8.06
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.45
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile with MolForge

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Related Compounds

5-amino-2-anilino-7-(4-bromophenyl)thieno[3,2-b]pyridine-3,6-dicarbonitrile
CID 3111149
5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile
CID 4113248
12-acetyl-4-amino-11-methyl-6-phenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile
CID 3111141
2-amino-6-(4-bromophenyl)-4-(3-methylphenyl)pyridine-3-carbonitrile
CID 3395709
2-amino-4-(4-tert-butylphenyl)-6-phenylpyridine-3-carbonitrile
CID 3350002
4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 44542251
6-(4-bromophenyl)-2-ethoxy-4-phenylpyridine-3-carbonitrile
CID 3112245
2-amino-4-[4-(dimethylamino)phenyl]-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 4659292
5-amino-6-cyano-N-methyl-2-(3-methylanilino)-7-phenylthieno[3,2-b]pyridine-3-carboxamide
CID 18874338
6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfinyl]-4-phenylthieno[2,3-b]pyridin-3-amine
CID 3330535
7-amino-5-chloro-4-methyl-2-phenyl-1,6-naphthyridine-8-carbonitrile
CID 100988453
2-amino-4-[4-(diethylamino)phenyl]-6-phenylpyridine-3-carbonitrile
CID 3360463

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile?
The IUPAC name of 4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile (CID 3111144) is 4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile?
The canonical SMILES for 4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile is N#Cc1c(N)nc2c(sc3nc(-c4ccccc4)cc(-c4ccccc4)c32)c1-c1ccc(Br)cc1.
What is the InChIKey of 4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile?
The InChIKey is VJMWGDPQBOKGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17BrN4S/c30-20-13-11-19(12-14-20)24-22(16-31)28(32)34-26-25-21(17-7-3-1-4-8-17)15-23(18-9-5-2-6-10-18)33-29(25)35-27(24)26/h1-15H,(H2,32,34).
What are the key properties of 4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile?
4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile has a molecular weight of 533.45 g/mol, XLogP of 8.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(4-bromophenyl)-11,13-diphenyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carbonitrile is sourced from PubChem (CID 3111144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).