2-dibenzothiophen-4-yl-4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzothiophen-2-ylidene]but-3-enyl]-6-(3-phenylphenyl)-1,3,5-triazine

C41H29N3S2 — CID 155205803

About 2-dibenzothiophen-4-yl-4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzothiophen-2-ylidene]but-3-enyl]-6-(3-phenylphenyl)-1,3,5-triazine

2-dibenzothiophen-4-yl-4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzothiophen-2-ylidene]but-3-enyl]-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 155205803) has the molecular formula C41H29N3S2 and a molecular weight of 627.84 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzothiophen-2-ylidene]but-3-enyl]-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzothiophen-2-ylidene]but-3-enyl]-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 155205803
• Molecular Formula: C41H29N3S2
• Molecular Weight: 627.84 g/mol
• Exact Mass: 627.18
• IUPAC Name: 2-dibenzothiophen-4-yl-4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzothiophen-2-ylidene]but-3-enyl]-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: C=CC/C(c1nc(-c2cccc(-c3ccccc3)c2)nc(-c2cccc3c2sc2ccccc23)n1)=c1/sc2ccccc2/c1=C/C
• InChI: InChI=1S/C41H29N3S2/c1-3-14-33(37-29(4-2)30-19-8-10-23-35(30)45-37)40-42-39(28-18-12-17-27(25-28)26-15-6-5-7-16-26)43-41(44-40)34-22-13-21-32-31-20-9-11-24-36(31)46-38(32)34/h3-13,15-25H,1,14H2,2H3/b29-4-,37-33-
• InChIKey: NRNWDRUTYZEJRE-ORJXDJRUSA-N
• XLogP: 10.03
• TPSA: 38.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.84
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzothiophen-2-ylidene]but-3-enyl]-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzothiophen-2-ylidene]but-3-enyl]-6-(3-phenylphenyl)-1,3,5-triazine (CID 155205803) is 2-dibenzothiophen-4-yl-4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzothiophen-2-ylidene]but-3-enyl]-6-(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-4-yl-4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzothiophen-2-ylidene]but-3-enyl]-6-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-4-yl-4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzothiophen-2-ylidene]but-3-enyl]-6-(3-phenylphenyl)-1,3,5-triazine is C=CC/C(c1nc(-c2cccc(-c3ccccc3)c2)nc(-c2cccc3c2sc2ccccc23)n1)=c1/sc2ccccc2/c1=C/C.

What is the InChIKey of 2-dibenzothiophen-4-yl-4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzothiophen-2-ylidene]but-3-enyl]-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is NRNWDRUTYZEJRE-ORJXDJRUSA-N. The full InChI is InChI=1S/C41H29N3S2/c1-3-14-33(37-29(4-2)30-19-8-10-23-35(30)45-37)40-42-39(28-18-12-17-27(25-28)26-15-6-5-7-16-26)43-41(44-40)34-22-13-21-32-31-20-9-11-24-36(31)46-38(32)34/h3-13,15-25H,1,14H2,2H3/b29-4-,37-33-.

What are the key properties of 2-dibenzothiophen-4-yl-4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzothiophen-2-ylidene]but-3-enyl]-6-(3-phenylphenyl)-1,3,5-triazine?

2-dibenzothiophen-4-yl-4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzothiophen-2-ylidene]but-3-enyl]-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 627.84 g/mol, XLogP of 10.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-4-yl-4-[(1Z)-1-[(3Z)-3-ethylidene-1-benzothiophen-2-ylidene]but-3-enyl]-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 155205803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).