2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole

C45H27ClN4S — CID 155474760

IUPAC2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
SMILESClc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)n2)cc1-c1cccc2sc3ccccc3c12
InChIInChI=1S/C45H27ClN4S/c46-37-25-23-29(26-36(37)34-18-11-21-41-42(34)35-17-8-10-20-40(35)51-41)44-47-43(28-12-3-1-4-13-28)48-45(49-44)30-22-24-33-32-16-7-9-19-38(32)50(39(33)27-30)31-14-5-2-6-15-31/h1-27H
InChIKeyWFBQVOMAIHOBPJ-UHFFFAOYSA-N
MW691.26 g/mol
LogP12.66
Rot. Bonds5

About 2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole

2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole (PubChem CID 155474760) has the molecular formula C45H27ClN4S and a molecular weight of 691.26 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
PubChem CID155474760
Molecular FormulaC45H27ClN4S
Molecular Weight691.26 g/mol
Exact Mass690.16
IUPAC Name2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
SMILESClc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)n2)cc1-c1cccc2sc3ccccc3c12
InChIInChI=1S/C45H27ClN4S/c46-37-25-23-29(26-36(37)34-18-11-21-41-42(34)35-17-8-10-20-40(35)51-41)44-47-43(28-12-3-1-4-13-28)48-45(49-44)30-22-24-33-32-16-7-9-19-38(32)50(39(33)27-30)31-14-5-2-6-15-31/h1-27H
InChIKeyWFBQVOMAIHOBPJ-UHFFFAOYSA-N
XLogP12.66
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.26
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole
CID 154601853
1-dibenzothiophen-1-yl-9-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 162705068
2-(6-dibenzothiophen-1-yl-2-phenylpyrimidin-4-yl)-9-phenylcarbazole
CID 118154616
9-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-2-yl]carbazole
CID 169010773
3-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 168768079
2-[4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 118154600
1-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 146648774
2-[4-dibenzothiophen-3-yl-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 164980671
1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 153460053
11-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-b]carbazole;11-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 158332810
9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole
CID 156521844
9-[4-[3-(9-dibenzothiophen-1-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155358003

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The IUPAC name of 2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole (CID 155474760) is 2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The canonical SMILES for 2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole is Clc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)n2)cc1-c1cccc2sc3ccccc3c12.
What is the InChIKey of 2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
The InChIKey is WFBQVOMAIHOBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27ClN4S/c46-37-25-23-29(26-36(37)34-18-11-21-41-42(34)35-17-8-10-20-40(35)51-41)44-47-43(28-12-3-1-4-13-28)48-45(49-44)30-22-24-33-32-16-7-9-19-38(32)50(39(33)27-30)31-14-5-2-6-15-31/h1-27H.
What are the key properties of 2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?
2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole has a molecular weight of 691.26 g/mol, XLogP of 12.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 155474760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).