2-dibenzothiophen-3-yl-4-[3-[1-methyl-4-(9,9'-spirobi[fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine

C59H39N3S — CID 163882536

IUPAC2-dibenzothiophen-3-yl-4-[3-[1-methyl-4-(9,9'-spirobi[fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine
SMILESCC1(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n3)c2)C=CC(c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)=CC1
InChIInChI=1S/C59H39N3S/c1-58(33-31-37(32-34-58)42-23-14-27-51-54(42)47-22-7-11-26-50(47)59(51)48-24-9-5-19-43(48)44-20-6-10-25-49(44)59)41-18-13-17-39(35-41)56-60-55(38-15-3-2-4-16-38)61-57(62-56)40-29-30-46-45-21-8-12-28-52(45)63-53(46)36-40/h2-33,35-36H,34H2,1H3
InChIKeyPUMPJPFULQKOSH-UHFFFAOYSA-N
MW822.05 g/mol
LogP14.89
Rot. Bonds5

About 2-dibenzothiophen-3-yl-4-[3-[1-methyl-4-(9,9'-spirobi[fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine

2-dibenzothiophen-3-yl-4-[3-[1-methyl-4-(9,9'-spirobi[fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 163882536) has the molecular formula C59H39N3S and a molecular weight of 822.05 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-[3-[1-methyl-4-(9,9'-spirobi[fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-4-[3-[1-methyl-4-(9,9'-spirobi[fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine
PubChem CID163882536
Molecular FormulaC59H39N3S
Molecular Weight822.05 g/mol
Exact Mass821.29
IUPAC Name2-dibenzothiophen-3-yl-4-[3-[1-methyl-4-(9,9'-spirobi[fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine
SMILESCC1(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n3)c2)C=CC(c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)=CC1
InChIInChI=1S/C59H39N3S/c1-58(33-31-37(32-34-58)42-23-14-27-51-54(42)47-22-7-11-26-50(47)59(51)48-24-9-5-19-43(48)44-20-6-10-25-49(44)59)41-18-13-17-39(35-41)56-60-55(38-15-3-2-4-16-38)61-57(62-56)40-29-30-46-45-21-8-12-28-52(45)63-53(46)36-40/h2-33,35-36H,34H2,1H3
InChIKeyPUMPJPFULQKOSH-UHFFFAOYSA-N
XLogP14.89
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.05
LogP ≤ 514.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166995664
2-dibenzothiophen-2-yl-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 164955219
2-dibenzothiophen-3-yl-4-phenyl-6-(9-phenylfluoren-9-yl)-1,3,5-triazine
CID 164821280
2-dibenzothiophen-2-yl-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 165095403
4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine
CID 146495560
2-dibenzofuran-2-yl-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-2-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-2-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine;2-dibenzothiophen-3-yl-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 165059295
2-dibenzothiophen-3-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine
CID 169278720
2-dibenzothiophen-3-yl-4-phenyl-6-[9-(4-phenylphenyl)fluoren-9-yl]-1,3,5-triazine
CID 164821165
2-(2-dibenzothiophen-3-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 148966276
2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146581626
2-dibenzothiophen-3-yl-4-phenyl-6-[4'-[7-(4-phenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-yl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene]-4-yl]-1,3,5-triazine
CID 163446984
2-dibenzothiophen-3-yl-4-phenyl-6-(4-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-3-ylphenyl)-1,3,5-triazine
CID 153357881

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-[3-[1-methyl-4-(9,9'-spirobi[fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-3-yl-4-[3-[1-methyl-4-(9,9'-spirobi[fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine (CID 163882536) is 2-dibenzothiophen-3-yl-4-[3-[1-methyl-4-(9,9'-spirobi[fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-3-yl-4-[3-[1-methyl-4-(9,9'-spirobi[fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-3-yl-4-[3-[1-methyl-4-(9,9'-spirobi[fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine is CC1(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n3)c2)C=CC(c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)=CC1.
What is the InChIKey of 2-dibenzothiophen-3-yl-4-[3-[1-methyl-4-(9,9'-spirobi[fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is PUMPJPFULQKOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39N3S/c1-58(33-31-37(32-34-58)42-23-14-27-51-54(42)47-22-7-11-26-50(47)59(51)48-24-9-5-19-43(48)44-20-6-10-25-49(44)59)41-18-13-17-39(35-41)56-60-55(38-15-3-2-4-16-38)61-57(62-56)40-29-30-46-45-21-8-12-28-52(45)63-53(46)36-40/h2-33,35-36H,34H2,1H3.
What are the key properties of 2-dibenzothiophen-3-yl-4-[3-[1-methyl-4-(9,9'-spirobi[fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine?
2-dibenzothiophen-3-yl-4-[3-[1-methyl-4-(9,9'-spirobi[fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 822.05 g/mol, XLogP of 14.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-4-[3-[1-methyl-4-(9,9'-spirobi[fluorene]-4'-yl)cyclohexa-2,4-dien-1-yl]phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163882536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).