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

C28H18N4OS — CID 10718703

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

4-amino-6,12,13-triphenyl-3-oxa-8-thia-10,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile (PubChem CID 10718703) has the molecular formula C28H18N4OS and a molecular weight of 458.55 g/mol. Its IUPAC name is 4-amino-6,12,13-triphenyl-3-oxa-8-thia-10,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile.

Molecular Properties

• Compound Name: 4-amino-6,12,13-triphenyl-3-oxa-8-thia-10,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile
• PubChem CID: 10718703
• Molecular Formula: C28H18N4OS
• Molecular Weight: 458.55 g/mol
• Exact Mass: 458.12
• IUPAC Name: 4-amino-6,12,13-triphenyl-3-oxa-8-thia-10,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile
• SMILES: N#CC1=C(N)Oc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c23)C1c1ccccc1
• InChI: InChI=1S/C28H18N4OS/c29-16-20-21(17-10-4-1-5-11-17)26-25(33-27(20)30)23-22(18-12-6-2-7-13-18)24(31-32-28(23)34-26)19-14-8-3-9-15-19/h1-15,21H,30H2
• InChIKey: COUQJBCBEIOGNB-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 84.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.55
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_amino_CN_D(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-6,12,13-triphenyl-3-oxa-8-thia-10,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile?

The IUPAC name of 4-amino-6,12,13-triphenyl-3-oxa-8-thia-10,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile (CID 10718703) is 4-amino-6,12,13-triphenyl-3-oxa-8-thia-10,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile.

What is the SMILES notation for 4-amino-6,12,13-triphenyl-3-oxa-8-thia-10,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile?

The canonical SMILES for 4-amino-6,12,13-triphenyl-3-oxa-8-thia-10,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile is N#CC1=C(N)Oc2c(sc3nnc(-c4ccccc4)c(-c4ccccc4)c23)C1c1ccccc1.

What is the InChIKey of 4-amino-6,12,13-triphenyl-3-oxa-8-thia-10,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile?

The InChIKey is COUQJBCBEIOGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4OS/c29-16-20-21(17-10-4-1-5-11-17)26-25(33-27(20)30)23-22(18-12-6-2-7-13-18)24(31-32-28(23)34-26)19-14-8-3-9-15-19/h1-15,21H,30H2.

What are the key properties of 4-amino-6,12,13-triphenyl-3-oxa-8-thia-10,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile?

4-amino-6,12,13-triphenyl-3-oxa-8-thia-10,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile has a molecular weight of 458.55 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6,12,13-triphenyl-3-oxa-8-thia-10,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),4,9,11-pentaene-5-carbonitrile is sourced from PubChem (CID 10718703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).