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

C61H38N4S — CID 155430250

IUPAC5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-n5c6ccccc6c6cc7ccccc7cc65)cc4-c4cccc5sc6ccccc6c45)n3)cc2)cc1
InChIInChI=1S/C61H38N4S/c1-3-14-39(15-4-1)41-26-30-43(31-27-41)59-62-60(44-32-28-42(29-33-44)40-16-5-2-6-17-40)64-61(63-59)50-35-34-47(38-52(50)49-22-13-25-57-58(49)51-21-10-12-24-56(51)66-57)65-54-23-11-9-20-48(54)53-36-45-18-7-8-19-46(45)37-55(53)65/h1-38H
InChIKeyBQDQINAEJMWNEQ-UHFFFAOYSA-N
MW859.07 g/mol
LogP16.49
Rot. Bonds7

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

5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole (PubChem CID 155430250) has the molecular formula C61H38N4S and a molecular weight of 859.07 g/mol. Its IUPAC name is 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
PubChem CID155430250
Molecular FormulaC61H38N4S
Molecular Weight859.07 g/mol
Exact Mass858.28
IUPAC Name5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-n5c6ccccc6c6cc7ccccc7cc65)cc4-c4cccc5sc6ccccc6c45)n3)cc2)cc1
InChIInChI=1S/C61H38N4S/c1-3-14-39(15-4-1)41-26-30-43(31-27-41)59-62-60(44-32-28-42(29-33-44)40-16-5-2-6-17-40)64-61(63-59)50-35-34-47(38-52(50)49-22-13-25-57-58(49)51-21-10-12-24-56(51)66-57)65-54-23-11-9-20-48(54)53-36-45-18-7-8-19-46(45)37-55(53)65/h1-38H
InChIKeyBQDQINAEJMWNEQ-UHFFFAOYSA-N
XLogP16.49
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.07
LogP ≤ 516.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-naphtho[2,3-b][1]benzothiol-1-yl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430752
5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430603
5-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430251
12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-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 155430828
5-[3-naphtho[2,1-b][1]benzothiol-11-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155430891
5-[4-[4,6-bis(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430597
5-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]benzo[b]carbazole
CID 170412427
5-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]benzo[b]carbazole
CID 162703781
5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 166916961
5-[3-dibenzofuran-1-yl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155431004
5-[3-naphtho[2,3-b][1]benzofuran-1-yl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155431025
5-[3-dibenzofuran-1-yl-4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430579

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole?
The IUPAC name of 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole (CID 155430250) is 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole.
What is the SMILES notation for 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole?
The canonical SMILES for 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-n5c6ccccc6c6cc7ccccc7cc65)cc4-c4cccc5sc6ccccc6c45)n3)cc2)cc1.
What is the InChIKey of 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole?
The InChIKey is BQDQINAEJMWNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N4S/c1-3-14-39(15-4-1)41-26-30-43(31-27-41)59-62-60(44-32-28-42(29-33-44)40-16-5-2-6-17-40)64-61(63-59)50-35-34-47(38-52(50)49-22-13-25-57-58(49)51-21-10-12-24-56(51)66-57)65-54-23-11-9-20-48(54)53-36-45-18-7-8-19-46(45)37-55(53)65/h1-38H.
What are the key properties of 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole?
5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole has a molecular weight of 859.07 g/mol, XLogP of 16.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole is sourced from PubChem (CID 155430250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).