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

C45H30N4S — CID 174276551

IUPAC9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(C3=NC(c4ccccc4)NC(c4ccc5c(c4)sc4ccccc45)=N3)c2)cc1
InChIInChI=1S/C45H30N4S/c1-3-12-29(13-4-1)31-23-25-40-38(27-31)35-18-7-9-20-39(35)49(40)34-17-11-16-32(26-34)44-46-43(30-14-5-2-6-15-30)47-45(48-44)33-22-24-37-36-19-8-10-21-41(36)50-42(37)28-33/h1-28,43H,(H,46,47,48)
InChIKeyMTKSTXBBKVJVJI-UHFFFAOYSA-N
MW658.83 g/mol
LogP11.31
Rot. Bonds5

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

9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole (PubChem CID 174276551) has the molecular formula C45H30N4S and a molecular weight of 658.83 g/mol. Its IUPAC name is 9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole.

Molecular Properties

Compound Name9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole
PubChem CID174276551
Molecular FormulaC45H30N4S
Molecular Weight658.83 g/mol
Exact Mass658.22
IUPAC Name9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(C3=NC(c4ccccc4)NC(c4ccc5c(c4)sc4ccccc45)=N3)c2)cc1
InChIInChI=1S/C45H30N4S/c1-3-12-29(13-4-1)31-23-25-40-38(27-31)35-18-7-9-20-39(35)49(40)34-17-11-16-32(26-34)44-46-43(30-14-5-2-6-15-30)47-45(48-44)33-22-24-37-36-19-8-10-21-41(36)50-42(37)28-33/h1-28,43H,(H,46,47,48)
InChIKeyMTKSTXBBKVJVJI-UHFFFAOYSA-N
XLogP11.31
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.83
LogP ≤ 511.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-9-phenylcarbazole
CID 142504958
9-[8-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]-2-phenylcarbazole
CID 166961473
9-dibenzothiophen-2-yl-2-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,2-dihydro-1,3,5-triazin-4-yl]carbazole
CID 139555379
9-[17-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]carbazole
CID 146664251
4-dibenzothiophen-3-yl-2-phenyl-6-(3-triphenylen-2-ylphenyl)-1,2-dihydro-1,3,5-triazine
CID 167233632
9-(8-phenyldibenzothiophen-2-yl)-2-[6-phenyl-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]carbazole
CID 139555390
14-[3-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170106111
7-[4-[6-phenyl-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 166961463
3-(9-phenylcarbazol-3-yl)-9-[3-(6-phenyl-2-pyridin-4-yl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 137123817
3-dibenzothiophen-2-yl-9-[1-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]carbazole
CID 163899540
9-[3-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]-3-[3-(3-triphenylen-2-ylphenyl)phenyl]carbazole
CID 137208682
9-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-3-yl]-3-phenylcarbazole
CID 166961445

Frequently Asked Questions

What is the IUPAC name of 9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole?
The IUPAC name of 9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole (CID 174276551) is 9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole.
What is the SMILES notation for 9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole?
The canonical SMILES for 9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc(C3=NC(c4ccccc4)NC(c4ccc5c(c4)sc4ccccc45)=N3)c2)cc1.
What is the InChIKey of 9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole?
The InChIKey is MTKSTXBBKVJVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4S/c1-3-12-29(13-4-1)31-23-25-40-38(27-31)35-18-7-9-20-39(35)49(40)34-17-11-16-32(26-34)44-46-43(30-14-5-2-6-15-30)47-45(48-44)33-22-24-37-36-19-8-10-21-41(36)50-42(37)28-33/h1-28,43H,(H,46,47,48).
What are the key properties of 9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole?
9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole has a molecular weight of 658.83 g/mol, XLogP of 11.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(6-dibenzothiophen-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-3-phenylcarbazole is sourced from PubChem (CID 174276551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).