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

C41H33FN4O — CID 168802918

IUPAC2-(2-tert-butyl-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)Oc3ccc(C(C)(C)C)cc3-4)n2)cc1
InChIInChI=1S/C41H33FN4O/c1-40(2,3)30-15-21-36-34(24-30)33-20-14-29(23-35(33)41(4,5)47-36)39-45-37(26-12-18-32(43-6)19-13-26)44-38(46-39)28-9-7-8-27(22-28)25-10-16-31(42)17-11-25/h7-24H,1-5H3
InChIKeyLZXXFIOPTDMWHV-UHFFFAOYSA-N
MW616.74 g/mol
LogP10.82
Rot. Bonds4

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

2-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine (PubChem CID 168802918) has the molecular formula C41H33FN4O and a molecular weight of 616.74 g/mol. Its IUPAC name is 2-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine
PubChem CID168802918
Molecular FormulaC41H33FN4O
Molecular Weight616.74 g/mol
Exact Mass616.26
IUPAC Name2-(2-tert-butyl-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)Oc3ccc(C(C)(C)C)cc3-4)n2)cc1
InChIInChI=1S/C41H33FN4O/c1-40(2,3)30-15-21-36-34(24-30)33-20-14-29(23-35(33)41(4,5)47-36)39-45-37(26-12-18-32(43-6)19-13-26)44-38(46-39)28-9-7-8-27(22-28)25-10-16-31(42)17-11-25/h7-24H,1-5H3
InChIKeyLZXXFIOPTDMWHV-UHFFFAOYSA-N
XLogP10.82
TPSA52.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 510.82
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-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine?
The IUPAC name of 2-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine (CID 168802918) is 2-(2-tert-butyl-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-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine?
The canonical SMILES for 2-(2-tert-butyl-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)Oc3ccc(C(C)(C)C)cc3-4)n2)cc1.
What is the InChIKey of 2-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine?
The InChIKey is LZXXFIOPTDMWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33FN4O/c1-40(2,3)30-15-21-36-34(24-30)33-20-14-29(23-35(33)41(4,5)47-36)39-45-37(26-12-18-32(43-6)19-13-26)44-38(46-39)28-9-7-8-27(22-28)25-10-16-31(42)17-11-25/h7-24H,1-5H3.
What are the key properties of 2-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine?
2-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine has a molecular weight of 616.74 g/mol, XLogP of 10.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-6,6-dimethylbenzo[c]chromen-8-yl)-4-[3-(4-fluorophenyl)phenyl]-6-(4-isocyanophenyl)-1,3,5-triazine is sourced from PubChem (CID 168802918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).