2-[(2Z,4Z)-hepta-2,4,6-trienyl]-4-[6-(6-methylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine

C45H35N3O — CID 170133792

About 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-4-[6-(6-methylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine

2-[(2Z,4Z)-hepta-2,4,6-trienyl]-4-[6-(6-methylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine (PubChem CID 170133792) has the molecular formula C45H35N3O and a molecular weight of 633.80 g/mol. Its IUPAC name is 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-4-[6-(6-methylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-4-[6-(6-methylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine
• PubChem CID: 170133792
• Molecular Formula: C45H35N3O
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.28
• IUPAC Name: 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-4-[6-(6-methylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine
• SMILES: C=C/C=C\C=C/Cc1nc(-c2ccc3cc(C4=CC=CCC4C)ccc3c2)nc(-c2ccc(-c3ccccc3)c3oc4ccccc4c23)n1
• InChI: InChI=1S/C45H35N3O/c1-3-4-5-6-10-21-41-46-44(35-25-23-32-28-34(24-22-33(32)29-35)36-18-12-11-15-30(36)2)48-45(47-41)39-27-26-37(31-16-8-7-9-17-31)43-42(39)38-19-13-14-20-40(38)49-43/h3-14,16-20,22-30H,1,15,21H2,2H3/b5-4-,10-6-
• InChIKey: BJNAMJARDWNKTQ-ARSRRCBKSA-N
• XLogP: 11.75
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-4-[6-(6-methylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine?

The IUPAC name of 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-4-[6-(6-methylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine (CID 170133792) is 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-4-[6-(6-methylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine.

What is the SMILES notation for 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-4-[6-(6-methylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine?

The canonical SMILES for 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-4-[6-(6-methylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine is C=C/C=C\C=C/Cc1nc(-c2ccc3cc(C4=CC=CCC4C)ccc3c2)nc(-c2ccc(-c3ccccc3)c3oc4ccccc4c23)n1.

What is the InChIKey of 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-4-[6-(6-methylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine?

The InChIKey is BJNAMJARDWNKTQ-ARSRRCBKSA-N. The full InChI is InChI=1S/C45H35N3O/c1-3-4-5-6-10-21-41-46-44(35-25-23-32-28-34(24-22-33(32)29-35)36-18-12-11-15-30(36)2)48-45(47-41)39-27-26-37(31-16-8-7-9-17-31)43-42(39)38-19-13-14-20-40(38)49-43/h3-14,16-20,22-30H,1,15,21H2,2H3/b5-4-,10-6-.

What are the key properties of 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-4-[6-(6-methylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine?

2-[(2Z,4Z)-hepta-2,4,6-trienyl]-4-[6-(6-methylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine has a molecular weight of 633.80 g/mol, XLogP of 11.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,4Z)-hepta-2,4,6-trienyl]-4-[6-(6-methylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]-6-(4-phenyldibenzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 170133792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).