2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine

C48H31N3OS — CID 170681114

IUPAC2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-c4ccc5c(c4)oc4cccc(-c6ccccc6)c45)nc(-c4cccc5sc6ccccc6c45)n3)cccc21
InChIInChI=1S/C48H31N3OS/c1-48(2)36-20-8-6-15-31(36)42-34(18-10-21-37(42)48)46-49-45(50-47(51-46)35-19-12-24-41-44(35)33-16-7-9-23-40(33)53-41)29-25-26-32-39(27-29)52-38-22-11-17-30(43(32)38)28-13-4-3-5-14-28/h3-27H,1-2H3
InChIKeySQXMDXNNWAKVFL-UHFFFAOYSA-N
MW697.86 g/mol
LogP13.11
Rot. Bonds4

About 2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine

2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine (PubChem CID 170681114) has the molecular formula C48H31N3OS and a molecular weight of 697.86 g/mol. Its IUPAC name is 2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
PubChem CID170681114
Molecular FormulaC48H31N3OS
Molecular Weight697.86 g/mol
Exact Mass697.22
IUPAC Name2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2c(-c3nc(-c4ccc5c(c4)oc4cccc(-c6ccccc6)c45)nc(-c4cccc5sc6ccccc6c45)n3)cccc21
InChIInChI=1S/C48H31N3OS/c1-48(2)36-20-8-6-15-31(36)42-34(18-10-21-37(42)48)46-49-45(50-47(51-46)35-19-12-24-41-44(35)33-16-7-9-23-40(33)53-41)29-25-26-32-39(27-29)52-38-22-11-17-30(43(32)38)28-13-4-3-5-14-28/h3-27H,1-2H3
InChIKeySQXMDXNNWAKVFL-UHFFFAOYSA-N
XLogP13.11
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.86
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-dibenzofuran-3-yl-4-(9,9-dimethylfluoren-4-yl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170681339
2-(9,9-dimethylfluoren-4-yl)-4-phenyl-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170680942
2-(9,9-dimethylfluoren-4-yl)-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170681081
2-(9,9-dimethylfluoren-4-yl)-4-naphthalen-2-yl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170680990
2-(9,9-dimethylfluoren-4-yl)-4-phenyl-6-[3-[9-(3-phenylphenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine
CID 170681289
2-dibenzothiophen-1-yl-4-dibenzothiophen-2-yl-6-[8-(9,9-dimethylfluoren-4-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 146964230
2-dibenzofuran-1-yl-4-dibenzothiophen-2-yl-6-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002305
2-dibenzothiophen-1-yl-4-phenyl-6-(9-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407677
2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 166002845
2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-[4-(9,9-dimethylfluoren-1-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 166002430
3-[4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 170681002
2-(9,9-dimethylfluoren-4-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-[3-[9-(4-phenylphenyl)dibenzofuran-3-yl]phenyl]-1,3,5-triazine
CID 170681134

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine (CID 170681114) is 2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine is CC1(C)c2ccccc2-c2c(-c3nc(-c4ccc5c(c4)oc4cccc(-c6ccccc6)c45)nc(-c4cccc5sc6ccccc6c45)n3)cccc21.
What is the InChIKey of 2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?
The InChIKey is SQXMDXNNWAKVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3OS/c1-48(2)36-20-8-6-15-31(36)42-34(18-10-21-37(42)48)46-49-45(50-47(51-46)35-19-12-24-41-44(35)33-16-7-9-23-40(33)53-41)29-25-26-32-39(27-29)52-38-22-11-17-30(43(32)38)28-13-4-3-5-14-28/h3-27H,1-2H3.
What are the key properties of 2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine?
2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine has a molecular weight of 697.86 g/mol, XLogP of 13.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-1-yl-4-(9,9-dimethylfluoren-4-yl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine is sourced from PubChem (CID 170681114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).