1,3,6,8-tetradeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole

C39H24N4S — CID 168770212

IUPAC1,3,6,8-tetradeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole
SMILES[2H]c1cc([2H])c2c(c1)c1cc([2H])cc([2H])c1n2-c1cccc2c1sc1c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cccc12
InChIInChI=1S/C39H24N4S/c1-3-13-25(14-4-1)37-40-38(26-15-5-2-6-16-26)42-39(41-37)31-21-11-19-29-30-20-12-24-34(36(30)44-35(29)31)43-32-22-9-7-17-27(32)28-18-8-10-23-33(28)43/h1-24H/i7D,8D,22D,23D
InChIKeyMYYBHJAYWZYCAH-JLSOEHRSSA-N
MW584.74 g/mol
LogP10.34
Rot. Bonds4

About 1,3,6,8-tetradeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole

1,3,6,8-tetradeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole (PubChem CID 168770212) has the molecular formula C39H24N4S and a molecular weight of 584.74 g/mol. Its IUPAC name is 1,3,6,8-tetradeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole.

Molecular Properties

Compound Name1,3,6,8-tetradeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole
PubChem CID168770212
Molecular FormulaC39H24N4S
Molecular Weight584.74 g/mol
Exact Mass584.20
IUPAC Name1,3,6,8-tetradeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole
SMILES[2H]c1cc([2H])c2c(c1)c1cc([2H])cc([2H])c1n2-c1cccc2c1sc1c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cccc12
InChIInChI=1S/C39H24N4S/c1-3-13-25(14-4-1)37-40-38(26-15-5-2-6-16-26)42-39(41-37)31-21-11-19-29-30-20-12-24-34(36(30)44-35(29)31)43-32-22-9-7-17-27(32)28-18-8-10-23-33(28)43/h1-24H/i7D,8D,22D,23D
InChIKeyMYYBHJAYWZYCAH-JLSOEHRSSA-N
XLogP10.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3,6,8-tetradeuterio-9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole
CID 165166080
9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]dibenzothiophen-4-yl]carbazole
CID 169011010
3,6-di(carbazol-9-yl)-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole
CID 90211412
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130330
1,3,4,5,6,8-hexadeuterio-9-[5-dibenzothiophen-4-yl-2-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 172525977
7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-10-phenylbenzo[c]carbazole
CID 170412256
9-[6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]dibenzothiophen-4-yl]carbazole
CID 169011339
4-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline
CID 90211178
1,2,3,4,5,6,8-heptadeuterio-9-[2-[4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 177130291
9-[4-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 169307270
1,2,3,4,5,6,7,8-octadeuterio-9-[2-[4-dibenzothiophen-4-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 167345661
3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole
CID 166980225

Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetradeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole?
The IUPAC name of 1,3,6,8-tetradeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole (CID 168770212) is 1,3,6,8-tetradeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole.
What is the SMILES notation for 1,3,6,8-tetradeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole?
The canonical SMILES for 1,3,6,8-tetradeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole is [2H]c1cc([2H])c2c(c1)c1cc([2H])cc([2H])c1n2-c1cccc2c1sc1c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cccc12.
What is the InChIKey of 1,3,6,8-tetradeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole?
The InChIKey is MYYBHJAYWZYCAH-JLSOEHRSSA-N. The full InChI is InChI=1S/C39H24N4S/c1-3-13-25(14-4-1)37-40-38(26-15-5-2-6-16-26)42-39(41-37)31-21-11-19-29-30-20-12-24-34(36(30)44-35(29)31)43-32-22-9-7-17-27(32)28-18-8-10-23-33(28)43/h1-24H/i7D,8D,22D,23D.
What are the key properties of 1,3,6,8-tetradeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole?
1,3,6,8-tetradeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole has a molecular weight of 584.74 g/mol, XLogP of 10.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetradeuterio-9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazole is sourced from PubChem (CID 168770212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).