2-[(3Z,5E)-5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-yl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine

C44H37N3 — CID 118123931

About 2-[(3Z,5E)-5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-yl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine

2-[(3Z,5E)-5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-yl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine (PubChem CID 118123931) has the molecular formula C44H37N3 and a molecular weight of 607.80 g/mol. Its IUPAC name is 2-[(3Z,5E)-5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-yl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[(3Z,5E)-5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-yl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine
• PubChem CID: 118123931
• Molecular Formula: C44H37N3
• Molecular Weight: 607.80 g/mol
• Exact Mass: 607.30
• IUPAC Name: 2-[(3Z,5E)-5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-yl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine
• SMILES: C=C(/C=C\C=C1\C=CC=CC1)c1nc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)nc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)n1
• InChI: InChI=1S/C44H37N3/c1-28(14-13-17-29-15-7-6-8-16-29)40-45-41(30-22-24-34-32-18-9-11-20-36(32)43(2,3)38(34)26-30)47-42(46-40)31-23-25-35-33-19-10-12-21-37(33)44(4,5)39(35)27-31/h6-15,17-27H,1,16H2,2-5H3/b14-13-,29-17-
• InChIKey: GZMNRGBDNQNGMF-OYCXFOIISA-N
• XLogP: 10.83
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.80
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,5E)-5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-yl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine?

The IUPAC name of 2-[(3Z,5E)-5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-yl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine (CID 118123931) is 2-[(3Z,5E)-5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-yl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine.

What is the SMILES notation for 2-[(3Z,5E)-5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-yl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine?

The canonical SMILES for 2-[(3Z,5E)-5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-yl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine is C=C(/C=C\C=C1\C=CC=CC1)c1nc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)nc(-c2ccc3c(c2)C(C)(C)c2ccccc2-3)n1.

What is the InChIKey of 2-[(3Z,5E)-5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-yl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine?

The InChIKey is GZMNRGBDNQNGMF-OYCXFOIISA-N. The full InChI is InChI=1S/C44H37N3/c1-28(14-13-17-29-15-7-6-8-16-29)40-45-41(30-22-24-34-32-18-9-11-20-36(32)43(2,3)38(34)26-30)47-42(46-40)31-23-25-35-33-19-10-12-21-37(33)44(4,5)39(35)27-31/h6-15,17-27H,1,16H2,2-5H3/b14-13-,29-17-.

What are the key properties of 2-[(3Z,5E)-5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-yl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine?

2-[(3Z,5E)-5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-yl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine has a molecular weight of 607.80 g/mol, XLogP of 10.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3Z,5E)-5-cyclohexa-2,4-dien-1-ylidenepenta-1,3-dien-2-yl]-4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazine is sourced from PubChem (CID 118123931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).