9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2-methylphenyl)carbazole

C59H40N4S — CID 155628000

IUPAC9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2-methylphenyl)carbazole
SMILESCc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C)ccc1n2-c1ccc(-c2cccc3sc4ccccc4c23)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C59H40N4S/c1-37-16-9-11-22-44(37)41-28-31-51-48(34-41)49-35-42(45-23-12-10-17-38(45)2)29-32-52(49)63(51)53-33-30-43(46-25-15-27-55-56(46)47-24-13-14-26-54(47)64-55)36-50(53)59-61-57(39-18-5-3-6-19-39)60-58(62-59)40-20-7-4-8-21-40/h3-36H,1-2H3
InChIKeyAXFWCJVUHIGCLC-UHFFFAOYSA-N
MW837.06 g/mol
LogP15.96
Rot. Bonds7

About 9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2-methylphenyl)carbazole

9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2-methylphenyl)carbazole (PubChem CID 155628000) has the molecular formula C59H40N4S and a molecular weight of 837.06 g/mol. Its IUPAC name is 9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2-methylphenyl)carbazole.

Molecular Properties

Compound Name9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2-methylphenyl)carbazole
PubChem CID155628000
Molecular FormulaC59H40N4S
Molecular Weight837.06 g/mol
Exact Mass836.30
IUPAC Name9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2-methylphenyl)carbazole
SMILESCc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C)ccc1n2-c1ccc(-c2cccc3sc4ccccc4c23)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C59H40N4S/c1-37-16-9-11-22-44(37)41-28-31-51-48(34-41)49-35-42(45-23-12-10-17-38(45)2)29-32-52(49)63(51)53-33-30-43(46-25-15-27-55-56(46)47-24-13-14-26-54(47)64-55)36-50(53)59-61-57(39-18-5-3-6-19-39)60-58(62-59)40-20-7-4-8-21-40/h3-36H,1-2H3
InChIKeyAXFWCJVUHIGCLC-UHFFFAOYSA-N
XLogP15.96
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.06
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 138599667
9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-methylcarbazole
CID 155628117
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(2-methylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]-3-(2-methylphenyl)carbazole
CID 162500631
9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole
CID 155233047
9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,7-bis(2-methylphenyl)carbazole
CID 155232386
9-[4-dibenzothiophen-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole
CID 142577032
5-[2-dibenzothiophen-1-yl-4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155475233
9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 155232399
14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenylphenyl]-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 153460114
9-[4-dibenzothiophen-4-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3-methylphenyl)carbazole
CID 155232875
14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-methylphenyl)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 170267822
12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-1-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155474878

Frequently Asked Questions

What is the IUPAC name of 9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2-methylphenyl)carbazole?
The IUPAC name of 9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2-methylphenyl)carbazole (CID 155628000) is 9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2-methylphenyl)carbazole.
What is the SMILES notation for 9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2-methylphenyl)carbazole?
The canonical SMILES for 9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2-methylphenyl)carbazole is Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C)ccc1n2-c1ccc(-c2cccc3sc4ccccc4c23)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2-methylphenyl)carbazole?
The InChIKey is AXFWCJVUHIGCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N4S/c1-37-16-9-11-22-44(37)41-28-31-51-48(34-41)49-35-42(45-23-12-10-17-38(45)2)29-32-52(49)63(51)53-33-30-43(46-25-15-27-55-56(46)47-24-13-14-26-54(47)64-55)36-50(53)59-61-57(39-18-5-3-6-19-39)60-58(62-59)40-20-7-4-8-21-40/h3-36H,1-2H3.
What are the key properties of 9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2-methylphenyl)carbazole?
9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2-methylphenyl)carbazole has a molecular weight of 837.06 g/mol, XLogP of 15.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-dibenzothiophen-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(2-methylphenyl)carbazole is sourced from PubChem (CID 155628000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).