2-cyclohexa-1,5-dien-1-yl-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]naphthalen-1-yl]-6-[7-[(1E,3E,5E,7Z,9Z)-4-[(Z)-prop-1-enyl]undeca-1,3,5,7,9-pentaenyl]dibenzofuran-1-yl]-1,3,5-triazine

C52H45N3O — CID 170243830

About 2-cyclohexa-1,5-dien-1-yl-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]naphthalen-1-yl]-6-[7-[(1E,3E,5E,7Z,9Z)-4-[(Z)-prop-1-enyl]undeca-1,3,5,7,9-pentaenyl]dibenzofuran-1-yl]-1,3,5-triazine

2-cyclohexa-1,5-dien-1-yl-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]naphthalen-1-yl]-6-[7-[(1E,3E,5E,7Z,9Z)-4-[(Z)-prop-1-enyl]undeca-1,3,5,7,9-pentaenyl]dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 170243830) has the molecular formula C52H45N3O and a molecular weight of 727.95 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]naphthalen-1-yl]-6-[7-[(1E,3E,5E,7Z,9Z)-4-[(Z)-prop-1-enyl]undeca-1,3,5,7,9-pentaenyl]dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-cyclohexa-1,5-dien-1-yl-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]naphthalen-1-yl]-6-[7-[(1E,3E,5E,7Z,9Z)-4-[(Z)-prop-1-enyl]undeca-1,3,5,7,9-pentaenyl]dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 170243830
• Molecular Formula: C52H45N3O
• Molecular Weight: 727.95 g/mol
• Exact Mass: 727.36
• IUPAC Name: 2-cyclohexa-1,5-dien-1-yl-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]naphthalen-1-yl]-6-[7-[(1E,3E,5E,7Z,9Z)-4-[(Z)-prop-1-enyl]undeca-1,3,5,7,9-pentaenyl]dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: C=C/C=C\C=C/Cc1ccc(-c2nc(C3=CCCC=C3)nc(-c3cccc4oc5cc(/C=C/C=C(\C=C/C)/C=C/C=C\C=C/C)ccc5c34)n2)c2ccccc12
• InChI: InChI=1S/C52H45N3O/c1-4-7-9-11-14-23-38(22-6-3)24-20-25-39-33-35-45-48(37-39)56-47-32-21-31-46(49(45)47)52-54-50(41-27-16-13-17-28-41)53-51(55-52)44-36-34-40(26-15-12-10-8-5-2)42-29-18-19-30-43(42)44/h4-12,14-16,18-25,27-37H,2,13,17,26H2,1,3H3/b7-4-,10-8-,11-9-,15-12-,22-6-,23-14+,25-20+,38-24+
• InChIKey: YULZYDKKGWMXSF-VTAODGKXSA-N
• XLogP: 14.04
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.95
LogP ≤ 5	14.04
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-cyclohexa-1,5-dien-1-yl-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]naphthalen-1-yl]-6-[7-[(1E,3E,5E,7Z,9Z)-4-[(Z)-prop-1-enyl]undeca-1,3,5,7,9-pentaenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]naphthalen-1-yl]-6-[7-[(1E,3E,5E,7Z,9Z)-4-[(Z)-prop-1-enyl]undeca-1,3,5,7,9-pentaenyl]dibenzofuran-1-yl]-1,3,5-triazine (CID 170243830) is 2-cyclohexa-1,5-dien-1-yl-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]naphthalen-1-yl]-6-[7-[(1E,3E,5E,7Z,9Z)-4-[(Z)-prop-1-enyl]undeca-1,3,5,7,9-pentaenyl]dibenzofuran-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]naphthalen-1-yl]-6-[7-[(1E,3E,5E,7Z,9Z)-4-[(Z)-prop-1-enyl]undeca-1,3,5,7,9-pentaenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]naphthalen-1-yl]-6-[7-[(1E,3E,5E,7Z,9Z)-4-[(Z)-prop-1-enyl]undeca-1,3,5,7,9-pentaenyl]dibenzofuran-1-yl]-1,3,5-triazine is C=C/C=C\C=C/Cc1ccc(-c2nc(C3=CCCC=C3)nc(-c3cccc4oc5cc(/C=C/C=C(\C=C/C)/C=C/C=C\C=C/C)ccc5c34)n2)c2ccccc12.

What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]naphthalen-1-yl]-6-[7-[(1E,3E,5E,7Z,9Z)-4-[(Z)-prop-1-enyl]undeca-1,3,5,7,9-pentaenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The InChIKey is YULZYDKKGWMXSF-VTAODGKXSA-N. The full InChI is InChI=1S/C52H45N3O/c1-4-7-9-11-14-23-38(22-6-3)24-20-25-39-33-35-45-48(37-39)56-47-32-21-31-46(49(45)47)52-54-50(41-27-16-13-17-28-41)53-51(55-52)44-36-34-40(26-15-12-10-8-5-2)42-29-18-19-30-43(42)44/h4-12,14-16,18-25,27-37H,2,13,17,26H2,1,3H3/b7-4-,10-8-,11-9-,15-12-,22-6-,23-14+,25-20+,38-24+.

What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]naphthalen-1-yl]-6-[7-[(1E,3E,5E,7Z,9Z)-4-[(Z)-prop-1-enyl]undeca-1,3,5,7,9-pentaenyl]dibenzofuran-1-yl]-1,3,5-triazine?

2-cyclohexa-1,5-dien-1-yl-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]naphthalen-1-yl]-6-[7-[(1E,3E,5E,7Z,9Z)-4-[(Z)-prop-1-enyl]undeca-1,3,5,7,9-pentaenyl]dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 727.95 g/mol, XLogP of 14.04, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,5-dien-1-yl-4-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]naphthalen-1-yl]-6-[7-[(1E,3E,5E,7Z,9Z)-4-[(Z)-prop-1-enyl]undeca-1,3,5,7,9-pentaenyl]dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 170243830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).