3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole

C45H32N4S — CID 144821309

IUPAC3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole
SMILESC1=C(c2cccc3c2sc2ccccc23)CCc2c1c1ccccc1n2-c1ccc(C2N=C(c3ccccc3)NC(c3ccccc3)=N2)cc1
InChIInChI=1S/C45H32N4S/c1-3-12-29(13-4-1)43-46-44(30-14-5-2-6-15-30)48-45(47-43)31-22-25-33(26-23-31)49-39-20-9-7-16-35(39)38-28-32(24-27-40(38)49)34-18-11-19-37-36-17-8-10-21-41(36)50-42(34)37/h1-23,25-26,28,45H,24,27H2,(H,46,47,48)
InChIKeyGWIFIFIQYXPYKE-UHFFFAOYSA-N
MW660.85 g/mol
LogP10.98
Rot. Bonds5

About 3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole

3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole (PubChem CID 144821309) has the molecular formula C45H32N4S and a molecular weight of 660.85 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole
PubChem CID144821309
Molecular FormulaC45H32N4S
Molecular Weight660.85 g/mol
Exact Mass660.23
IUPAC Name3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole
SMILESC1=C(c2cccc3c2sc2ccccc23)CCc2c1c1ccccc1n2-c1ccc(C2N=C(c3ccccc3)NC(c3ccccc3)=N2)cc1
InChIInChI=1S/C45H32N4S/c1-3-12-29(13-4-1)43-46-44(30-14-5-2-6-15-30)48-45(47-43)31-22-25-33(26-23-31)49-39-20-9-7-16-35(39)38-28-32(24-27-40(38)49)34-18-11-19-37-36-17-8-10-21-41(36)50-42(34)37/h1-23,25-26,28,45H,24,27H2,(H,46,47,48)
InChIKeyGWIFIFIQYXPYKE-UHFFFAOYSA-N
XLogP10.98
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.85
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[8-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 163594351
5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole
CID 155475191
[3-[4-(3-carbazol-9-ylphenyl)-6-(2-dibenzothiophen-4-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
CID 176722272
6-dibenzothiophen-4-yl-3-phenyl-9-(4-phenyl-1,4-dihydropyrimidin-2-yl)-1,2-dihydrocarbazole
CID 90132153
2,4-diphenyl-6-[6-(3-phenylphenyl)dibenzothiophen-2-yl]-1,4-dihydro-1,3,5-triazine
CID 166961343
1,3,4,5,6,8-hexadeuterio-9-[2,5-dideuterio-3-dibenzothiophen-4-yl-6-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole
CID 172525966
2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 163690426
2-dibenzothiophen-4-yl-6-phenyl-4-(9-phenyldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170187158
1-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)-9-(4-phenylphenyl)carbazole
CID 139496848
3-dibenzothiophen-4-yl-9-[9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]carbazol-3-yl]-1,2-dihydropyrido[2,3-b]indole
CID 126659379
2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine
CID 167044861
14-[4-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),6,11,15,17,19-octaene
CID 134603667

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole?
The IUPAC name of 3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole (CID 144821309) is 3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole.
What is the SMILES notation for 3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole?
The canonical SMILES for 3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole is C1=C(c2cccc3c2sc2ccccc23)CCc2c1c1ccccc1n2-c1ccc(C2N=C(c3ccccc3)NC(c3ccccc3)=N2)cc1.
What is the InChIKey of 3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole?
The InChIKey is GWIFIFIQYXPYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4S/c1-3-12-29(13-4-1)43-46-44(30-14-5-2-6-15-30)48-45(47-43)31-22-25-33(26-23-31)49-39-20-9-7-16-35(39)38-28-32(24-27-40(38)49)34-18-11-19-37-36-17-8-10-21-41(36)50-42(34)37/h1-23,25-26,28,45H,24,27H2,(H,46,47,48).
What are the key properties of 3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole?
3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole has a molecular weight of 660.85 g/mol, XLogP of 10.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-9-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-1,2-dihydrocarbazole is sourced from PubChem (CID 144821309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).