2-(6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine

C37H25FN4O — CID 168802852

IUPAC2-(6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2nc(-c3cccc(-c4ccc(F)cc4)c3)nc(-c3ccc4c(c3)C(C)(C)Oc3ccccc3-4)n2)cc1
InChIInChI=1S/C37H25FN4O/c1-37(2)32-22-27(15-20-30(32)31-9-4-5-10-33(31)43-37)36-41-34(24-13-18-29(39-3)19-14-24)40-35(42-36)26-8-6-7-25(21-26)23-11-16-28(38)17-12-23/h4-22H,1-2H3
InChIKeyMYKJDFLRCULGEX-UHFFFAOYSA-N
MW560.63 g/mol
LogP9.52
Rot. Bonds4

About 2-(6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine

2-(6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine (PubChem CID 168802852) has the molecular formula C37H25FN4O and a molecular weight of 560.63 g/mol. Its IUPAC name is 2-(6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine
PubChem CID168802852
Molecular FormulaC37H25FN4O
Molecular Weight560.63 g/mol
Exact Mass560.20
IUPAC Name2-(6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2nc(-c3cccc(-c4ccc(F)cc4)c3)nc(-c3ccc4c(c3)C(C)(C)Oc3ccccc3-4)n2)cc1
InChIInChI=1S/C37H25FN4O/c1-37(2)32-22-27(15-20-30(32)31-9-4-5-10-33(31)43-37)36-41-34(24-13-18-29(39-3)19-14-24)40-35(42-36)26-8-6-7-25(21-26)23-11-16-28(38)17-12-23/h4-22H,1-2H3
InChIKeyMYKJDFLRCULGEX-UHFFFAOYSA-N
XLogP9.52
TPSA52.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine?
The IUPAC name of 2-(6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine (CID 168802852) is 2-(6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine?
The canonical SMILES for 2-(6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine is [C-]#[N+]c1ccc(-c2nc(-c3cccc(-c4ccc(F)cc4)c3)nc(-c3ccc4c(c3)C(C)(C)Oc3ccccc3-4)n2)cc1.
What is the InChIKey of 2-(6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine?
The InChIKey is MYKJDFLRCULGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25FN4O/c1-37(2)32-22-27(15-20-30(32)31-9-4-5-10-33(31)43-37)36-41-34(24-13-18-29(39-3)19-14-24)40-35(42-36)26-8-6-7-25(21-26)23-11-16-28(38)17-12-23/h4-22H,1-2H3.
What are the key properties of 2-(6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine?
2-(6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine has a molecular weight of 560.63 g/mol, XLogP of 9.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine is sourced from PubChem (CID 168802852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).