2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-[4-[8-[4-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine

C56H42N6S — CID 130440062

About 2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-[4-[8-[4-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine

2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-[4-[8-[4-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 130440062) has the molecular formula C56H42N6S and a molecular weight of 831.06 g/mol. Its IUPAC name is 2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-[4-[8-[4-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-[4-[8-[4-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 130440062
• Molecular Formula: C56H42N6S
• Molecular Weight: 831.06 g/mol
• Exact Mass: 830.32
• IUPAC Name: 2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-[4-[8-[4-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
• SMILES: C/C=C\C(C)=C(/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc4sc5ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8C)n7)cc6)cc5c4c3)cc2)n1
• InChI: InChI=1S/C56H42N6S/c1-5-14-35(2)37(4)51-57-52(40-16-8-6-9-17-40)59-54(58-51)42-25-21-38(22-26-42)44-29-31-49-47(33-44)48-34-45(30-32-50(48)63-49)39-23-27-43(28-24-39)55-60-53(41-18-10-7-11-19-41)61-56(62-55)46-20-13-12-15-36(46)3/h5-34H,1-4H3/b14-5-,37-35+
• InChIKey: UDAZITFSWASRTC-BZWOSKCMSA-N
• XLogP: 14.77
• TPSA: 77.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.06
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-[4-[8-[4-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-[4-[8-[4-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine (CID 130440062) is 2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-[4-[8-[4-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-[4-[8-[4-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-[4-[8-[4-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine is C/C=C\C(C)=C(/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3ccc4sc5ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8C)n7)cc6)cc5c4c3)cc2)n1.

What is the InChIKey of 2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-[4-[8-[4-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is UDAZITFSWASRTC-BZWOSKCMSA-N. The full InChI is InChI=1S/C56H42N6S/c1-5-14-35(2)37(4)51-57-52(40-16-8-6-9-17-40)59-54(58-51)42-25-21-38(22-26-42)44-29-31-49-47(33-44)48-34-45(30-32-50(48)63-49)39-23-27-43(28-24-39)55-60-53(41-18-10-7-11-19-41)61-56(62-55)46-20-13-12-15-36(46)3/h5-34H,1-4H3/b14-5-,37-35+.

What are the key properties of 2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-[4-[8-[4-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine?

2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-[4-[8-[4-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 831.06 g/mol, XLogP of 14.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-4-[4-[8-[4-[4-(2-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 130440062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).