2-(6,6-dimethylbenzo[c]chromen-4-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine

C54H39N3O — CID 168802688

IUPAC2-(6,6-dimethylbenzo[c]chromen-4-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine
SMILESCC1(C)Oc2c(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)cccc2-c2ccccc21
InChIInChI=1S/C54H39N3O/c1-54(2)49-29-16-15-26-46(49)47-27-17-28-48(50(47)58-54)53-56-51(44-32-40(36-18-7-3-8-19-36)30-41(33-44)37-20-9-4-10-21-37)55-52(57-53)45-34-42(38-22-11-5-12-23-38)31-43(35-45)39-24-13-6-14-25-39/h3-35H,1-2H3
InChIKeyIFEDTLMNLOGXRW-UHFFFAOYSA-N
MW745.93 g/mol
LogP13.84
Rot. Bonds7

About 2-(6,6-dimethylbenzo[c]chromen-4-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine

2-(6,6-dimethylbenzo[c]chromen-4-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine (PubChem CID 168802688) has the molecular formula C54H39N3O and a molecular weight of 745.93 g/mol. Its IUPAC name is 2-(6,6-dimethylbenzo[c]chromen-4-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(6,6-dimethylbenzo[c]chromen-4-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine
PubChem CID168802688
Molecular FormulaC54H39N3O
Molecular Weight745.93 g/mol
Exact Mass745.31
IUPAC Name2-(6,6-dimethylbenzo[c]chromen-4-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine
SMILESCC1(C)Oc2c(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)cccc2-c2ccccc21
InChIInChI=1S/C54H39N3O/c1-54(2)49-29-16-15-26-46(49)47-27-17-28-48(50(47)58-54)53-56-51(44-32-40(36-18-7-3-8-19-36)30-41(33-44)37-20-9-4-10-21-37)55-52(57-53)45-34-42(38-22-11-5-12-23-38)31-43(35-45)39-24-13-6-14-25-39/h3-35H,1-2H3
InChIKeyIFEDTLMNLOGXRW-UHFFFAOYSA-N
XLogP13.84
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.93
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6,6-dimethylbenzo[c]chromen-10-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine
CID 168802742
2-(6,6-dimethylbenzo[c]chromen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 168802683
2-[4-[3-[3-(9,9-dimethylfluoren-3-yl)-2,5-diphenylphenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 177079134
2-[3-(6,6-dimethylbenzo[c]chromen-3-yl)-5-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-(4-fluorophenyl)-6-phenyl-1,3,5-triazine
CID 168802767
2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 126609528
2-[3-[9-[3,5-bis[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]-5-[4,6-bis(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine
CID 88886282
2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 135298275
2-(3,5-diphenylphenyl)-4-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]fluoren-9-yl]-6-phenyl-1,3,5-triazine
CID 170367767
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 126543666
2-(3,5-diphenylphenyl)-4-phenyl-6-[4-(9,9'-spirobi[fluorene]-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 146649156
2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 129150867
2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine
CID 126544515

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethylbenzo[c]chromen-4-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(6,6-dimethylbenzo[c]chromen-4-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine (CID 168802688) is 2-(6,6-dimethylbenzo[c]chromen-4-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(6,6-dimethylbenzo[c]chromen-4-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(6,6-dimethylbenzo[c]chromen-4-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine is CC1(C)Oc2c(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)cccc2-c2ccccc21.
What is the InChIKey of 2-(6,6-dimethylbenzo[c]chromen-4-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine?
The InChIKey is IFEDTLMNLOGXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3O/c1-54(2)49-29-16-15-26-46(49)47-27-17-28-48(50(47)58-54)53-56-51(44-32-40(36-18-7-3-8-19-36)30-41(33-44)37-20-9-4-10-21-37)55-52(57-53)45-34-42(38-22-11-5-12-23-38)31-43(35-45)39-24-13-6-14-25-39/h3-35H,1-2H3.
What are the key properties of 2-(6,6-dimethylbenzo[c]chromen-4-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine?
2-(6,6-dimethylbenzo[c]chromen-4-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine has a molecular weight of 745.93 g/mol, XLogP of 13.84, 7 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-4-yl)-4,6-bis(3,5-diphenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 168802688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).