5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole

C61H37N5S — CID 155430603

IUPAC5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)cc3-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C61H37N5S/c1-3-16-38(17-4-1)59-62-60(41-30-33-54-50(35-41)44-22-9-12-26-52(44)65(54)42-20-5-2-6-21-42)64-61(63-59)47-32-31-43(37-49(47)46-25-15-29-57-58(46)48-24-11-14-28-56(48)67-57)66-53-27-13-10-23-45(53)51-34-39-18-7-8-19-40(39)36-55(51)66/h1-37H
InChIKeyYVUXCVWDKHRLLG-UHFFFAOYSA-N
MW872.07 g/mol
LogP16.25
Rot. Bonds6

About 5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole

5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole (PubChem CID 155430603) has the molecular formula C61H37N5S and a molecular weight of 872.07 g/mol. Its IUPAC name is 5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
PubChem CID155430603
Molecular FormulaC61H37N5S
Molecular Weight872.07 g/mol
Exact Mass871.28
IUPAC Name5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)cc3-c3cccc4sc5ccccc5c34)n2)cc1
InChIInChI=1S/C61H37N5S/c1-3-16-38(17-4-1)59-62-60(41-30-33-54-50(35-41)44-22-9-12-26-52(44)65(54)42-20-5-2-6-21-42)64-61(63-59)47-32-31-43(37-49(47)46-25-15-29-57-58(46)48-24-11-14-28-56(48)67-57)66-53-27-13-10-23-45(53)51-34-39-18-7-8-19-40(39)36-55(51)66/h1-37H
InChIKeyYVUXCVWDKHRLLG-UHFFFAOYSA-N
XLogP16.25
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.07
LogP ≤ 516.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430250
5-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430251
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-[4-[4,6-bis(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430597
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-[3-dibenzofuran-1-yl-4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430579
5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 166916961
5-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]benzo[b]carbazole
CID 170412427
3-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 168768079
5-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]benzo[b]carbazole
CID 162703781
9-phenyl-3-[4-phenyl-6-(8-phenyldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]carbazole
CID 163512254

Frequently Asked Questions

What is the IUPAC name of 5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole?
The IUPAC name of 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) is 5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole.
What is the SMILES notation for 5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole?
The canonical SMILES for 5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole is c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)cc3-c3cccc4sc5ccccc5c34)n2)cc1.
What is the InChIKey of 5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole?
The InChIKey is YVUXCVWDKHRLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N5S/c1-3-16-38(17-4-1)59-62-60(41-30-33-54-50(35-41)44-22-9-12-26-52(44)65(54)42-20-5-2-6-21-42)64-61(63-59)47-32-31-43(37-49(47)46-25-15-29-57-58(46)48-24-11-14-28-56(48)67-57)66-53-27-13-10-23-45(53)51-34-39-18-7-8-19-40(39)36-55(51)66/h1-37H.
What are the key properties of 5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole?
5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole has a molecular weight of 872.07 g/mol, XLogP of 16.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole is sourced from PubChem (CID 155430603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).