2-dibenzothiophen-3-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine

C54H33N3S — CID 169278720

IUPAC2-dibenzothiophen-3-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4nc(-c5ccc6c(c5)sc5ccccc56)nc(-c5cccc6ccc7ccccc7c56)n4)cccc32)cc1
InChIInChI=1S/C54H33N3S/c1-3-17-37(18-4-1)54(38-19-5-2-6-20-38)45-26-11-9-23-42(45)50-44(25-14-27-46(50)54)53-56-51(36-31-32-41-40-22-10-12-28-47(40)58-48(41)33-36)55-52(57-53)43-24-13-16-35-30-29-34-15-7-8-21-39(34)49(35)43/h1-33H
InChIKeyBXEMDLQPFYYXFW-UHFFFAOYSA-N
MW755.95 g/mol
LogP13.91
Rot. Bonds5

About 2-dibenzothiophen-3-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine

2-dibenzothiophen-3-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine (PubChem CID 169278720) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine
PubChem CID169278720
Molecular FormulaC54H33N3S
Molecular Weight755.95 g/mol
Exact Mass755.24
IUPAC Name2-dibenzothiophen-3-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4nc(-c5ccc6c(c5)sc5ccccc56)nc(-c5cccc6ccc7ccccc7c56)n4)cccc32)cc1
InChIInChI=1S/C54H33N3S/c1-3-17-37(18-4-1)54(38-19-5-2-6-20-38)45-26-11-9-23-42(45)50-44(25-14-27-46(50)54)53-56-51(36-31-32-41-40-22-10-12-28-47(40)58-48(41)33-36)55-52(57-53)43-24-13-16-35-30-29-34-15-7-8-21-39(34)49(35)43/h1-33H
InChIKeyBXEMDLQPFYYXFW-UHFFFAOYSA-N
XLogP13.91
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.95
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-dibenzothiophen-3-yl-4-[8-(9,9-diphenylfluoren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 166002399
2-dibenzothiophen-3-yl-4-[8-[4-(9,9-diphenylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 166003111
2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 169278876
2-(2-dibenzothiophen-3-yl-9,9-diphenylfluoren-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 148966276
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
4-(3-dibenzothiophen-3-yl-5-naphthalen-2-ylphenyl)-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 171601845
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
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 166024873
2-dibenzothiophen-3-yl-4-phenyl-6-(9-phenylfluoren-9-yl)-1,3,5-triazine
CID 164821280
2-dibenzothiophen-4-yl-4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(9,9-diphenylfluoren-4-yl)-1,3,5-triazine
CID 163760786
2-chloro-4-dibenzothiophen-3-yl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine
CID 170305782
2-dibenzothiophen-3-yl-4-phenyl-6-(12-phenyl-12-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,5-triazine
CID 164821273

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-3-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine (CID 169278720) is 2-dibenzothiophen-3-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-3-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-3-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine is c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4nc(-c5ccc6c(c5)sc5ccccc56)nc(-c5cccc6ccc7ccccc7c56)n4)cccc32)cc1.
What is the InChIKey of 2-dibenzothiophen-3-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine?
The InChIKey is BXEMDLQPFYYXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c1-3-17-37(18-4-1)54(38-19-5-2-6-20-38)45-26-11-9-23-42(45)50-44(25-14-27-46(50)54)53-56-51(36-31-32-41-40-22-10-12-28-47(40)58-48(41)33-36)55-52(57-53)43-24-13-16-35-30-29-34-15-7-8-21-39(34)49(35)43/h1-33H.
What are the key properties of 2-dibenzothiophen-3-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine?
2-dibenzothiophen-3-yl-4-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine has a molecular weight of 755.95 g/mol, XLogP of 13.91, 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-(9,9-diphenylfluoren-4-yl)-6-phenanthren-4-yl-1,3,5-triazine is sourced from PubChem (CID 169278720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).