12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine

C21H14N4S — CID 101110536

IUPAC12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine
SMILESNc1ccc2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2n1
InChIInChI=1S/C21H14N4S/c22-16-12-11-15-20(23-16)18-17(13-7-3-1-4-8-13)19(24-25-21(18)26-15)14-9-5-2-6-10-14/h1-12H,(H2,22,23)
InChIKeyRIDCDYRSKIAITP-UHFFFAOYSA-N
MW354.44 g/mol
LogP5.16
Rot. Bonds2

About 12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine

12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine (PubChem CID 101110536) has the molecular formula C21H14N4S and a molecular weight of 354.44 g/mol. Its IUPAC name is 12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine.

Molecular Properties

Compound Name12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine
PubChem CID101110536
Molecular FormulaC21H14N4S
Molecular Weight354.44 g/mol
Exact Mass354.09
IUPAC Name12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine
SMILESNc1ccc2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2n1
InChIInChI=1S/C21H14N4S/c22-16-12-11-15-20(23-16)18-17(13-7-3-1-4-8-13)19(24-25-21(18)26-15)14-9-5-2-6-10-14/h1-12H,(H2,22,23)
InChIKeyRIDCDYRSKIAITP-UHFFFAOYSA-N
XLogP5.16
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 12,13-diphenyl-4-(propan-2-ylamino)-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carboxylate
CID 101110525
4-methoxy-6,12,13-triphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-5-carbonitrile
CID 44604731
3,4,14-triphenyl-8-thia-5,6,11,12,14,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one
CID 11294402
ethyl 5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carboxylate
CID 1241263
3-methyl-4,5-diphenyl-[1,2]thiazolo[5,4-c]pyridazine
CID 15357980
ethyl 5-amino-11,12-diphenyl-3-oxa-7-thia-9,10-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene-4-carboxylate
CID 10621778
4-(diethylamino)-5,12,13-triphenyl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 15309709
7-amino-3,4-diphenyl-6H-pyrimido[4,5-c]pyridazin-5-one
CID 135837392
4,5-bis(4-phenylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine
CID 6538872
5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 15309716
3,6-diphenyl-1,2,4-triazin-5-amine
CID 15532257
ethyl 3,4-diphenyl-5-pyrrol-1-ylthieno[2,3-c]pyridazine-6-carboxylate
CID 6406848

Frequently Asked Questions

What is the IUPAC name of 12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine?
The IUPAC name of 12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine (CID 101110536) is 12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine.
What is the SMILES notation for 12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine?
The canonical SMILES for 12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine is Nc1ccc2sc3nnc(-c4ccccc4)c(-c4ccccc4)c3c2n1.
What is the InChIKey of 12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine?
The InChIKey is RIDCDYRSKIAITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4S/c22-16-12-11-15-20(23-16)18-17(13-7-3-1-4-8-13)19(24-25-21(18)26-15)14-9-5-2-6-10-14/h1-12H,(H2,22,23).
What are the key properties of 12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine?
12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine has a molecular weight of 354.44 g/mol, XLogP of 5.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,13-diphenyl-8-thia-3,10,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-4-amine is sourced from PubChem (CID 101110536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).