3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane

C47H33N3S — CID 161295747

IUPAC3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane
SMILESC.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4sc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c4c3)n2)cc1
InChIInChI=1S/C46H29N3S.CH4/c1-4-12-30(13-5-1)40-29-41(31-14-6-2-7-15-31)48-46(47-40)34-22-25-45-39(28-34)38-27-33(21-24-44(38)50-45)32-20-23-43-37(26-32)36-18-10-11-19-42(36)49(43)35-16-8-3-9-17-35;/h1-29H;1H4
InChIKeyVGYHMWHXPWGCDD-UHFFFAOYSA-N
MW671.87 g/mol
LogP13.25
Rot. Bonds5

About 3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane

3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane (PubChem CID 161295747) has the molecular formula C47H33N3S and a molecular weight of 671.87 g/mol. Its IUPAC name is 3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane.

Molecular Properties

Compound Name3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane
PubChem CID161295747
Molecular FormulaC47H33N3S
Molecular Weight671.87 g/mol
Exact Mass671.24
IUPAC Name3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane
SMILESC.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4sc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c4c3)n2)cc1
InChIInChI=1S/C46H29N3S.CH4/c1-4-12-30(13-5-1)40-29-41(31-14-6-2-7-15-31)48-46(47-40)34-22-25-45-39(28-34)38-27-33(21-24-44(38)50-45)32-20-23-43-37(26-32)36-18-10-11-19-42(36)49(43)35-16-8-3-9-17-35;/h1-29H;1H4
InChIKeyVGYHMWHXPWGCDD-UHFFFAOYSA-N
XLogP13.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.87
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 70660998
8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 118503299
9-(4-dibenzothiophen-2-ylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438044
9-phenyl-3-[9-phenyl-4-(9-phenylcarbazol-3-yl)carbazol-2-yl]-6-[8-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzothiophen-2-yl]carbazole
CID 154938925
9-[4-[6-[4-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 134242078
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871
3-(6,9-diphenylcarbazol-3-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylcarbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 161143744
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164
3-[4-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)naphthalen-1-yl]-9-phenylcarbazole
CID 167237296
9-[4-[2,6-bis[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126630575
9-[3-[2-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 126632710
8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 67700869

Frequently Asked Questions

What is the IUPAC name of 3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane?
The IUPAC name of 3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane (CID 161295747) is 3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane.
What is the SMILES notation for 3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane?
The canonical SMILES for 3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane is C.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4sc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c4c3)n2)cc1.
What is the InChIKey of 3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane?
The InChIKey is VGYHMWHXPWGCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S.CH4/c1-4-12-30(13-5-1)40-29-41(31-14-6-2-7-15-31)48-46(47-40)34-22-25-45-39(28-34)38-27-33(21-24-44(38)50-45)32-20-23-43-37(26-32)36-18-10-11-19-42(36)49(43)35-16-8-3-9-17-35;/h1-29H;1H4.
What are the key properties of 3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane?
3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane has a molecular weight of 671.87 g/mol, XLogP of 13.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane is sourced from PubChem (CID 161295747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).