2-[3-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-1-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine

C55H39N3O — CID 146494826

IUPAC2-[3-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-1-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Oc3ccccc32)c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)c3)c21
InChIInChI=1S/C55H39N3O/c1-54(2)43-28-11-12-29-44(43)55(45-30-13-15-33-48(45)59-49-34-16-14-31-46(49)55)47-32-18-27-41(50(47)54)38-23-17-24-39(35-38)52-56-51(37-21-7-4-8-22-37)57-53(58-52)42-26-10-9-25-40(42)36-19-5-3-6-20-36/h3-35H,1-2H3
InChIKeyVVZKYCKGMQTCFI-UHFFFAOYSA-N
MW757.94 g/mol
LogP13.33
Rot. Bonds5

About 2-[3-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-1-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine

2-[3-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-1-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (PubChem CID 146494826) has the molecular formula C55H39N3O and a molecular weight of 757.94 g/mol. Its IUPAC name is 2-[3-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-1-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-1-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
PubChem CID146494826
Molecular FormulaC55H39N3O
Molecular Weight757.94 g/mol
Exact Mass757.31
IUPAC Name2-[3-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-1-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Oc3ccccc32)c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)c3)c21
InChIInChI=1S/C55H39N3O/c1-54(2)43-28-11-12-29-44(43)55(45-30-13-15-33-48(45)59-49-34-16-14-31-46(49)55)47-32-18-27-41(50(47)54)38-23-17-24-39(35-38)52-56-51(37-21-7-4-8-22-37)57-53(58-52)42-26-10-9-25-40(42)36-19-5-3-6-20-36/h3-35H,1-2H3
InChIKeyVVZKYCKGMQTCFI-UHFFFAOYSA-N
XLogP13.33
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.94
LogP ≤ 513.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine
CID 160865421
2,4-diphenyl-6-[2-[2-[7'-[3-[4-phenyl-6-[3-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]phenyl]-1,3,5-triazine
CID 146343033
2-[2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2-yl)phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine
CID 146494816
2-(2-phenylphenyl)-4,6-di(spiro[fluorene-9,9'-xanthene]-2'-yl)-1,3,5-triazine
CID 174271533
2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-16-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 138573730
2-phenyl-4-(3-phenylphenyl)-6-[4-(9,9,10,10-tetramethylanthracen-1-yl)phenyl]-1,3,5-triazine
CID 171748927
2-(9,9-diphenylxanthen-2-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 146388522
2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326904
2-naphthalen-2-yl-4-[2-[3-[4-[4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
CID 137391672
2-[7-(9,9-dimethylfluoren-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 147172045
2-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 166995683
2-(9,9-dimethylxanthen-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163752152

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-1-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-1-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine (CID 146494826) is 2-[3-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-1-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-1-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-1-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is CC1(C)c2ccccc2C2(c3ccccc3Oc3ccccc32)c2cccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5-c5ccccc5)n4)c3)c21.
What is the InChIKey of 2-[3-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-1-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
The InChIKey is VVZKYCKGMQTCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3O/c1-54(2)43-28-11-12-29-44(43)55(45-30-13-15-33-48(45)59-49-34-16-14-31-46(49)55)47-32-18-27-41(50(47)54)38-23-17-24-39(35-38)52-56-51(37-21-7-4-8-22-37)57-53(58-52)42-26-10-9-25-40(42)36-19-5-3-6-20-36/h3-35H,1-2H3.
What are the key properties of 2-[3-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-1-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine?
2-[3-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-1-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine has a molecular weight of 757.94 g/mol, XLogP of 13.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-1-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 146494826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).