3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole

C55H37N3S2 — CID 145441726

IUPAC3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
SMILESCC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)ccc2-c2ccc3c(c21)Sc1ccccc1S3
InChIInChI=1S/C55H37N3S2/c1-55(2)44-32-38(23-27-40(44)42-28-30-51-53(52(42)55)60-50-20-12-11-19-49(50)59-51)37-24-29-48-43(31-37)41-17-9-10-18-47(41)58(48)39-25-21-36(22-26-39)54-56-45(34-13-5-3-6-14-34)33-46(57-54)35-15-7-4-8-16-35/h3-33H,1-2H3
InChIKeyUSOJAFVPXAOZFD-UHFFFAOYSA-N
MW804.06 g/mol
LogP15.16
Rot. Bonds5

About 3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole

3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (PubChem CID 145441726) has the molecular formula C55H37N3S2 and a molecular weight of 804.06 g/mol. Its IUPAC name is 3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
PubChem CID145441726
Molecular FormulaC55H37N3S2
Molecular Weight804.06 g/mol
Exact Mass803.24
IUPAC Name3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
SMILESCC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)ccc2-c2ccc3c(c21)Sc1ccccc1S3
InChIInChI=1S/C55H37N3S2/c1-55(2)44-32-38(23-27-40(44)42-28-30-51-53(52(42)55)60-50-20-12-11-19-49(50)59-51)37-24-29-48-43(31-37)41-17-9-10-18-47(41)58(48)39-25-21-36(22-26-39)54-56-45(34-13-5-3-6-14-34)33-46(57-54)35-15-7-4-8-16-35/h3-33H,1-2H3
InChIKeyUSOJAFVPXAOZFD-UHFFFAOYSA-N
XLogP15.16
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.06
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)phenyl]-9-phenylcarbazole
CID 134175822
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15,15-dimethyl-18,25-dithia-12-azaheptacyclo[14.12.0.02,14.05,13.06,11.017,26.019,24]octacosa-1(16),2(14),3,5(13),6,8,10,17(26),19,21,23,27-dodecaene
CID 134175955
9-[4-[4-[7-[3-[7-[2,6-bis(4-carbazol-9-ylphenyl)pyrimidin-4-yl]-9,9-dimethylfluoren-2-yl]phenyl]-9,9-dimethylfluoren-2-yl]-6-(4-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]carbazole;9-[4-[4-[4-[4-[3-[4-[4-[2,6-bis(4-carbazol-9-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-carbazol-9-ylphenyl)pyrimidin-2-yl]phenyl]carbazole
CID 159401121
15,15-dimethyl-11-(6-phenyl-3-pyridinyl)-18,25-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2(14),3,5,7,9,12,17(26),19,21,23,27-dodecaene
CID 134176079
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[7-(2,6-diphenylpyrimidin-4-yl)-9,9-dimethylfluoren-2-yl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;methane;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 157299718
2-[3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 134176006
3-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 67678496
15,15-dimethyl-11-(3-triphenylen-2-ylphenyl)-18,25-dithia-11-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,26.019,24]octacosa-1(16),2(14),3,5,7,9,12,17(26),19,21,23,27-dodecaene
CID 134176068
3-[9-[4-[6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158207100
9-[4-[6-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-1-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 166995680
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164
9-[4-[6-(4-carbazol-9-ylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]phenyl]carbazole
CID 67678690

Frequently Asked Questions

What is the IUPAC name of 3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?
The IUPAC name of 3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (CID 145441726) is 3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.
What is the SMILES notation for 3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?
The canonical SMILES for 3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is CC1(C)c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)ccc2-c2ccc3c(c21)Sc1ccccc1S3.
What is the InChIKey of 3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?
The InChIKey is USOJAFVPXAOZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3S2/c1-55(2)44-32-38(23-27-40(44)42-28-30-51-53(52(42)55)60-50-20-12-11-19-49(50)59-51)37-24-29-48-43(31-37)41-17-9-10-18-47(41)58(48)39-25-21-36(22-26-39)54-56-45(34-13-5-3-6-14-34)33-46(57-54)35-15-7-4-8-16-35/h3-33H,1-2H3.
What are the key properties of 3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?
3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole has a molecular weight of 804.06 g/mol, XLogP of 15.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12,12-dimethylindeno[2,1-a]thianthren-10-yl)-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is sourced from PubChem (CID 145441726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).