6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole

C58H39N3S — CID 144834657

IUPAC6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole
SMILESC1=C(c2cccc(-n3c4ccc(-c5cccc6c5sc5ccccc56)cc4c4cc(-c5ccccc5)cc(-c5ccccc5)c43)c2)NC(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C58H39N3S/c1-5-17-38(18-6-1)44-35-49(39-19-7-2-8-20-39)56-51(36-44)50-34-42(46-28-16-29-48-47-27-13-14-30-55(47)62-57(46)48)31-32-54(50)61(56)45-26-15-25-43(33-45)53-37-52(40-21-9-3-10-22-40)59-58(60-53)41-23-11-4-12-24-41/h1-37,58,60H
InChIKeyQYYSCFCWBWTXIC-UHFFFAOYSA-N
MW810.04 g/mol
LogP15.28
Rot. Bonds7

About 6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole

6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole (PubChem CID 144834657) has the molecular formula C58H39N3S and a molecular weight of 810.04 g/mol. Its IUPAC name is 6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole.

Molecular Properties

Compound Name6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole
PubChem CID144834657
Molecular FormulaC58H39N3S
Molecular Weight810.04 g/mol
Exact Mass809.29
IUPAC Name6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole
SMILESC1=C(c2cccc(-n3c4ccc(-c5cccc6c5sc5ccccc56)cc4c4cc(-c5ccccc5)cc(-c5ccccc5)c43)c2)NC(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C58H39N3S/c1-5-17-38(18-6-1)44-35-49(39-19-7-2-8-20-39)56-51(36-44)50-34-42(46-28-16-29-48-47-27-13-14-30-55(47)62-57(46)48)31-32-54(50)61(56)45-26-15-25-43(33-45)53-37-52(40-21-9-3-10-22-40)59-58(60-53)41-23-11-4-12-24-41/h1-37,58,60H
InChIKeyQYYSCFCWBWTXIC-UHFFFAOYSA-N
XLogP15.28
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.04
LogP ≤ 515.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-dibenzothiophen-2-yl-4-[4-[2-phenyl-6-(3-phenylphenyl)-1,2-dihydropyrimidin-4-yl]phenyl]carbazole
CID 139556148
3-dibenzothiophen-4-yl-9-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]carbazole
CID 90051095
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
9-(4-dibenzothiophen-1-yldibenzothiophen-2-yl)-2-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)carbazole
CID 139555395
6,9-di(dibenzothiophen-2-yl)-1,3-diphenylcarbazole
CID 123584276
3-dibenzothiophen-4-yl-9-(3,5-diphenylphenyl)carbazole
CID 118228376
3-dibenzothiophen-4-yl-9-[3-(3-dibenzothiophen-4-ylcarbazol-9-yl)-5-phenylphenyl]carbazole
CID 71005186
6-carbazol-9-yl-9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)-2,6-diphenylphenyl]-2-phenylcarbazole
CID 164968420
4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 142453202
3-dibenzothiophen-2-yl-9-phenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;3-dibenzothiophen-3-yl-9-phenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;3-dibenzothiophen-4-yl-9-phenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 158760951
3-dibenzothiophen-4-yl-9-[3-[6-(4-phenylphenyl)-2-pyridinyl]phenyl]carbazole
CID 153214639
3-[9-(6-dibenzofuran-2-yl-4-phenyl-1,2-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-9-(3-phenylphenyl)carbazole
CID 166737676

Frequently Asked Questions

What is the IUPAC name of 6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole?
The IUPAC name of 6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole (CID 144834657) is 6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole.
What is the SMILES notation for 6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole?
The canonical SMILES for 6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole is C1=C(c2cccc(-n3c4ccc(-c5cccc6c5sc5ccccc56)cc4c4cc(-c5ccccc5)cc(-c5ccccc5)c43)c2)NC(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of 6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole?
The InChIKey is QYYSCFCWBWTXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N3S/c1-5-17-38(18-6-1)44-35-49(39-19-7-2-8-20-39)56-51(36-44)50-34-42(46-28-16-29-48-47-27-13-14-30-55(47)62-57(46)48)31-32-54(50)61(56)45-26-15-25-43(33-45)53-37-52(40-21-9-3-10-22-40)59-58(60-53)41-23-11-4-12-24-41/h1-37,58,60H.
What are the key properties of 6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole?
6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole has a molecular weight of 810.04 g/mol, XLogP of 15.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dibenzothiophen-4-yl-9-[3-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-1,3-diphenylcarbazole is sourced from PubChem (CID 144834657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).