2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine

C42H33N3 — CID 145237279

IUPAC2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine
SMILESC=C/C=C(\C=C)c1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cccc4c3C(C)(C)c3ccccc3-4)n2)c1
InChIInChI=1S/C42H33N3/c1-5-16-28(6-2)31-25-32(29-17-9-7-10-18-29)27-33(26-31)40-43-39(30-19-11-8-12-20-30)44-41(45-40)36-23-15-22-35-34-21-13-14-24-37(34)42(3,4)38(35)36/h5-27H,1-2H2,3-4H3/b28-16+
InChIKeySZGKJWNCKHKGSN-LQKURTRISA-N
MW579.75 g/mol
LogP10.60
Rot. Bonds7

About 2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine

2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine (PubChem CID 145237279) has the molecular formula C42H33N3 and a molecular weight of 579.75 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine
PubChem CID145237279
Molecular FormulaC42H33N3
Molecular Weight579.75 g/mol
Exact Mass579.27
IUPAC Name2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine
SMILESC=C/C=C(\C=C)c1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cccc4c3C(C)(C)c3ccccc3-4)n2)c1
InChIInChI=1S/C42H33N3/c1-5-16-28(6-2)31-25-32(29-17-9-7-10-18-29)27-33(26-31)40-43-39(30-19-11-8-12-20-30)44-41(45-40)36-23-15-22-35-34-21-13-14-24-37(34)42(3,4)38(35)36/h5-27H,1-2H2,3-4H3/b28-16+
InChIKeySZGKJWNCKHKGSN-LQKURTRISA-N
XLogP10.60
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine (CID 145237279) is 2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine is C=C/C=C(\C=C)c1cc(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cccc4c3C(C)(C)c3ccccc3-4)n2)c1.
What is the InChIKey of 2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is SZGKJWNCKHKGSN-LQKURTRISA-N. The full InChI is InChI=1S/C42H33N3/c1-5-16-28(6-2)31-25-32(29-17-9-7-10-18-29)27-33(26-31)40-43-39(30-19-11-8-12-20-30)44-41(45-40)36-23-15-22-35-34-21-13-14-24-37(34)42(3,4)38(35)36/h5-27H,1-2H2,3-4H3/b28-16+.
What are the key properties of 2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine?
2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 579.75 g/mol, XLogP of 10.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylfluoren-1-yl)-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 145237279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).