3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole

C46H29N3S — CID 70660998

IUPAC3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)sc3cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc34)n2)cc1
InChIInChI=1S/C46H29N3S/c1-4-12-30(13-5-1)40-29-41(31-14-6-2-7-15-31)48-46(47-40)34-21-24-38-37-23-20-33(27-44(37)50-45(38)28-34)32-22-25-43-39(26-32)36-18-10-11-19-42(36)49(43)35-16-8-3-9-17-35/h1-29H
InChIKeyMWTXKZILUACTHZ-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.61
Rot. Bonds5

About 3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole

3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole (PubChem CID 70660998) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
PubChem CID70660998
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)sc3cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc34)n2)cc1
InChIInChI=1S/C46H29N3S/c1-4-12-30(13-5-1)40-29-41(31-14-6-2-7-15-31)48-46(47-40)34-21-24-38-37-23-20-33(27-44(37)50-45(38)28-34)32-22-25-43-39(26-32)36-18-10-11-19-42(36)49(43)35-16-8-3-9-17-35/h1-29H
InChIKeyMWTXKZILUACTHZ-UHFFFAOYSA-N
XLogP12.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.83
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane
CID 161295747
3-[3-carbazol-9-yl-5-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]-9-phenylcarbazole
CID 154950110
6-dibenzothiophen-3-yl-9-phenyl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 162705058
8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 67700869
9-[3-[4,6-bis[3-(3-dibenzothiophen-3-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-3-ylcarbazole
CID 126632090
3-[7-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;3-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;3-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 160972461
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
11-(4-dibenzothiophen-3-yl-6-phenylpyrimidin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 118154634
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
3-dibenzothiophen-3-yl-9-phenylcarbazole
CID 121324897
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole (CID 70660998) is 3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)sc3cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc34)n2)cc1.
What is the InChIKey of 3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole?
The InChIKey is MWTXKZILUACTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-4-12-30(13-5-1)40-29-41(31-14-6-2-7-15-31)48-46(47-40)34-21-24-38-37-23-20-33(27-44(37)50-45(38)28-34)32-22-25-43-39(26-32)36-18-10-11-19-42(36)49(43)35-16-8-3-9-17-35/h1-29H.
What are the key properties of 3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole?
3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole has a molecular weight of 655.83 g/mol, XLogP of 12.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 70660998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).