5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole

C61H40N4S — CID 155475191

IUPAC5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole
SMILESc1ccc(-c2ccccc2C2=NC(c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)c(-c4cccc5c4sc4ccccc45)c3)N=C(c3ccccc3-c3ccccc3)N2)cc1
InChIInChI=1S/C61H40N4S/c1-3-18-39(19-4-1)44-24-9-11-28-50(44)60-62-59(63-61(64-60)51-29-12-10-25-45(51)40-20-5-2-6-21-40)43-34-35-55(53(37-43)49-31-17-30-48-47-27-14-16-33-57(47)66-58(48)49)65-54-32-15-13-26-46(54)52-36-41-22-7-8-23-42(41)38-56(52)65/h1-38,59H,(H,62,63,64)
InChIKeyAVQGHKWYIVMWHL-UHFFFAOYSA-N
MW861.09 g/mol
LogP15.80
Rot. Bonds7

About 5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole

5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole (PubChem CID 155475191) has the molecular formula C61H40N4S and a molecular weight of 861.09 g/mol. Its IUPAC name is 5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole
PubChem CID155475191
Molecular FormulaC61H40N4S
Molecular Weight861.09 g/mol
Exact Mass860.30
IUPAC Name5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole
SMILESc1ccc(-c2ccccc2C2=NC(c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)c(-c4cccc5c4sc4ccccc45)c3)N=C(c3ccccc3-c3ccccc3)N2)cc1
InChIInChI=1S/C61H40N4S/c1-3-18-39(19-4-1)44-24-9-11-28-50(44)60-62-59(63-61(64-60)51-29-12-10-25-45(51)40-20-5-2-6-21-40)43-34-35-55(53(37-43)49-31-17-30-48-47-27-14-16-33-57(47)66-58(48)49)65-54-32-15-13-26-46(54)52-36-41-22-7-8-23-42(41)38-56(52)65/h1-38,59H,(H,62,63,64)
InChIKeyAVQGHKWYIVMWHL-UHFFFAOYSA-N
XLogP15.80
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.09
LogP ≤ 515.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-dibenzothiophen-4-yl-4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155475141
5-[2-dibenzofuran-1-yl-4-[2-phenyl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole
CID 155474982
[3-[4-(3-carbazol-9-ylphenyl)-6-(2-dibenzothiophen-4-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
CID 176722272
5-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]benzo[b]carbazole
CID 146621069
5-[5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]benzo[b]carbazole
CID 146621293
5-[2-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621131
5-(4-dibenzothiophen-4-ylphenyl)-11-(2-phenylphenyl)indolo[3,2-b]carbazole
CID 126580053
5-[2-dibenzofuran-4-yl-4-[2-(3-phenylphenyl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole
CID 155475017
5-[2-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621086
5-[2-dibenzofuran-1-yl-4-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole
CID 163570701
5-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621664
9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylphenyl]-2-dibenzothiophen-4-ylcarbazole;2-dibenzothiophen-4-yl-9-[2-phenyl-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 165033898

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole?
The IUPAC name of 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) is 5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole.
What is the SMILES notation for 5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole?
The canonical SMILES for 5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole is c1ccc(-c2ccccc2C2=NC(c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)c(-c4cccc5c4sc4ccccc45)c3)N=C(c3ccccc3-c3ccccc3)N2)cc1.
What is the InChIKey of 5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole?
The InChIKey is AVQGHKWYIVMWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40N4S/c1-3-18-39(19-4-1)44-24-9-11-28-50(44)60-62-59(63-61(64-60)51-29-12-10-25-45(51)40-20-5-2-6-21-40)43-34-35-55(53(37-43)49-31-17-30-48-47-27-14-16-33-57(47)66-58(48)49)65-54-32-15-13-26-46(54)52-36-41-22-7-8-23-42(41)38-56(52)65/h1-38,59H,(H,62,63,64).
What are the key properties of 5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole?
5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole has a molecular weight of 861.09 g/mol, XLogP of 15.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole is sourced from PubChem (CID 155475191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).