2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine

C49H33FN4O — CID 168802819

IUPAC2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(F)cc5)c(-c5cccc6c5C(C)(C)Oc5ccccc5-6)c4)n3)cc2)cc1
InChIInChI=1S/C49H33FN4O/c1-49(2)45-41(40-12-7-8-15-44(40)55-49)13-9-14-42(45)43-30-36(24-29-39(43)33-20-25-37(50)26-21-33)48-53-46(34-10-5-4-6-11-34)52-47(54-48)35-18-16-31(17-19-35)32-22-27-38(51-3)28-23-32/h4-30H,1-2H3
InChIKeyXSHHLTRWVCBSMN-UHFFFAOYSA-N
MW712.83 g/mol
LogP12.86
Rot. Bonds6

About 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine

2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 168802819) has the molecular formula C49H33FN4O and a molecular weight of 712.83 g/mol. Its IUPAC name is 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID168802819
Molecular FormulaC49H33FN4O
Molecular Weight712.83 g/mol
Exact Mass712.26
IUPAC Name2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(F)cc5)c(-c5cccc6c5C(C)(C)Oc5ccccc5-6)c4)n3)cc2)cc1
InChIInChI=1S/C49H33FN4O/c1-49(2)45-41(40-12-7-8-15-44(40)55-49)13-9-14-42(45)43-30-36(24-29-39(43)33-20-25-37(50)26-21-33)48-53-46(34-10-5-4-6-11-34)52-47(54-48)35-18-16-31(17-19-35)32-22-27-38(51-3)28-23-32/h4-30H,1-2H3
InChIKeyXSHHLTRWVCBSMN-UHFFFAOYSA-N
XLogP12.86
TPSA52.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.83
LogP ≤ 512.86
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-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine (CID 168802819) is 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine is [C-]#[N+]c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(F)cc5)c(-c5cccc6c5C(C)(C)Oc5ccccc5-6)c4)n3)cc2)cc1.
What is the InChIKey of 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is XSHHLTRWVCBSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33FN4O/c1-49(2)45-41(40-12-7-8-15-44(40)55-49)13-9-14-42(45)43-30-36(24-29-39(43)33-20-25-37(50)26-21-33)48-53-46(34-10-5-4-6-11-34)52-47(54-48)35-18-16-31(17-19-35)32-22-27-38(51-3)28-23-32/h4-30H,1-2H3.
What are the key properties of 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine?
2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 712.83 g/mol, XLogP of 12.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6,6-dimethylbenzo[c]chromen-7-yl)-4-(4-fluorophenyl)phenyl]-4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168802819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).