3-[4-[4-[6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

C50H30N6OS — CID 155050246

About 3-[4-[4-[6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

3-[4-[4-[6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 155050246) has the molecular formula C50H30N6OS and a molecular weight of 762.90 g/mol. Its IUPAC name is 3-[4-[4-[6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 155050246
• Molecular Formula: C50H30N6OS
• Molecular Weight: 762.90 g/mol
• Exact Mass: 762.22
• IUPAC Name: 3-[4-[4-[6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: C=C/C=C\C=C\c1nc(-c2cccc3c2oc2cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc(C#N)c6)cc5)n4)c23)nc2c1sc1ccccc12
• InChI: InChI=1S/C50H30N6OS/c1-2-3-4-8-22-40-46-44(36-18-9-10-24-42(36)58-46)53-50(52-40)39-21-12-19-37-43-38(20-13-23-41(43)57-45(37)39)49-55-47(33-15-6-5-7-16-33)54-48(56-49)34-27-25-32(26-28-34)35-17-11-14-31(29-35)30-51/h2-29H,1H2/b4-3-,22-8+
• InChIKey: DNZUEGLVIJVRIM-CYFYPPFASA-N
• XLogP: 12.89
• TPSA: 101.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.90
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 3-[4-[4-[6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 155050246) is 3-[4-[4-[6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 3-[4-[4-[6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 3-[4-[4-[6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is C=C/C=C\C=C\c1nc(-c2cccc3c2oc2cccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc(C#N)c6)cc5)n4)c23)nc2c1sc1ccccc12.

What is the InChIKey of 3-[4-[4-[6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is DNZUEGLVIJVRIM-CYFYPPFASA-N. The full InChI is InChI=1S/C50H30N6OS/c1-2-3-4-8-22-40-46-44(36-18-9-10-24-42(36)58-46)53-50(52-40)39-21-12-19-37-43-38(20-13-23-41(43)57-45(37)39)49-55-47(33-15-6-5-7-16-33)54-48(56-49)34-27-25-32(26-28-34)35-17-11-14-31(29-35)30-51/h2-29H,1H2/b4-3-,22-8+.

What are the key properties of 3-[4-[4-[6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

3-[4-[4-[6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 762.90 g/mol, XLogP of 12.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[6-[4-[(1E,3Z)-hexa-1,3,5-trienyl]-[1]benzothiolo[3,2-d]pyrimidin-2-yl]dibenzofuran-1-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 155050246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).