3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-[4-[3-methyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]carbazole;ethane

C62H46N2OS — CID 142521174

IUPAC3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-[4-[3-methyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]carbazole;ethane
SMILESC/C=C\c1sc2c(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(-c7cccc8c7oc7ccccc78)cc6)ccc54)cc3)cccc2c1C.CC
InChIInChI=1S/C60H40N2OS.C2H6/c1-3-12-58-37(2)44-16-10-18-46(60(44)64-58)39-25-31-43(32-26-39)62-54-21-8-5-14-48(54)52-36-41(28-34-56(52)62)40-27-33-55-51(35-40)47-13-4-7-20-53(47)61(55)42-29-23-38(24-30-42)45-17-11-19-50-49-15-6-9-22-57(49)63-59(45)50;1-2/h3-36H,1-2H3;1-2H3/b12-3-;
InChIKeyIIHXXEDGGDPBGH-RZDFXPFOSA-N
MW867.13 g/mol
LogP18.36
Rot. Bonds6

About 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-[4-[3-methyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]carbazole;ethane

3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-[4-[3-methyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]carbazole;ethane (PubChem CID 142521174) has the molecular formula C62H46N2OS and a molecular weight of 867.13 g/mol. Its IUPAC name is 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-[4-[3-methyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]carbazole;ethane.

Molecular Properties

Compound Name3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-[4-[3-methyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]carbazole;ethane
PubChem CID142521174
Molecular FormulaC62H46N2OS
Molecular Weight867.13 g/mol
Exact Mass866.33
IUPAC Name3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-[4-[3-methyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]carbazole;ethane
SMILESC/C=C\c1sc2c(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(-c7cccc8c7oc7ccccc78)cc6)ccc54)cc3)cccc2c1C.CC
InChIInChI=1S/C60H40N2OS.C2H6/c1-3-12-58-37(2)44-16-10-18-46(60(44)64-58)39-25-31-43(32-26-39)62-54-21-8-5-14-48(54)52-36-41(28-34-56(52)62)40-27-33-55-51(35-40)47-13-4-7-20-53(47)61(55)42-29-23-38(24-30-42)45-17-11-19-50-49-15-6-9-22-57(49)63-59(45)50;1-2/h3-36H,1-2H3;1-2H3/b12-3-;
InChIKeyIIHXXEDGGDPBGH-RZDFXPFOSA-N
XLogP18.36
TPSA23.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.13
LogP ≤ 518.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Biphenyl-4-yl-(3'-carbazol-9-yl-biphenyl-4-yl)-(4-dibenzofuran-4-yl-phenyl)-amine
CID 118952247
3-[9-(8-Fluorodibenzofuran-2-yl)carbazol-3-yl]-9-(8-fluorodibenzothiophen-2-yl)carbazole
CID 58511007
[4-[3-[4-(N-(4-carbazol-9-ylphenyl)-4-dibenzofuran-4-ylanilino)phenyl]carbazol-9-yl]phenyl] trifluoromethanesulfonate
CID 58568917
3-[9-Dibenzofuran-2-yl-6-(6-fluoro-9-phenylcarbazol-3-yl)carbazol-3-yl]-6-fluoro-9-phenylcarbazole
CID 68112373
N-(4-dibenzofuran-2-ylphenyl)-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline
CID 68230151
N-(4-dibenzofuran-4-ylphenyl)-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]-4-phenylaniline
CID 68230295
N-(4-dibenzofuran-4-ylphenyl)-4-[9-(4-fluorophenyl)carbazol-3-yl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 89531451
N-(4-dibenzofuran-3-ylphenyl)-N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-4-(9-phenylcarbazol-3-yl)aniline
CID 90194020
N-(4-dibenzofuran-3-ylphenyl)-4-(4-fluorophenyl)-N-[4-(9-phenylcarbazol-3-yl)phenyl]aniline
CID 90194085
[4-[N-(4-dibenzofuran-4-ylphenyl)-4-(9-phenylcarbazol-3-yl)anilino]phenyl] trifluoromethanesulfonate
CID 117976152
[4-[4-(4-carbazol-9-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)anilino]phenyl] trifluoromethanesulfonate
CID 117976160
3-Dibenzofuran-2-yl-9-[4-[3-[3-[3-(4-fluorophenyl)phenyl]phenyl]phenyl]-2,6-dimethylphenyl]carbazole
CID 118488388

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-[4-[3-methyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]carbazole;ethane?
The IUPAC name of 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-[4-[3-methyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]carbazole;ethane (CID 142521174) is 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-[4-[3-methyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]carbazole;ethane.
What is the SMILES notation for 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-[4-[3-methyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]carbazole;ethane?
The canonical SMILES for 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-[4-[3-methyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]carbazole;ethane is C/C=C\c1sc2c(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccc(-c7cccc8c7oc7ccccc78)cc6)ccc54)cc3)cccc2c1C.CC.
What is the InChIKey of 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-[4-[3-methyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]carbazole;ethane?
The InChIKey is IIHXXEDGGDPBGH-RZDFXPFOSA-N. The full InChI is InChI=1S/C60H40N2OS.C2H6/c1-3-12-58-37(2)44-16-10-18-46(60(44)64-58)39-25-31-43(32-26-39)62-54-21-8-5-14-48(54)52-36-41(28-34-56(52)62)40-27-33-55-51(35-40)47-13-4-7-20-53(47)61(55)42-29-23-38(24-30-42)45-17-11-19-50-49-15-6-9-22-57(49)63-59(45)50;1-2/h3-36H,1-2H3;1-2H3/b12-3-;.
What are the key properties of 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-[4-[3-methyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]carbazole;ethane?
3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-[4-[3-methyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]carbazole;ethane has a molecular weight of 867.13 g/mol, XLogP of 18.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-9-[4-[3-methyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]carbazole;ethane is sourced from PubChem (CID 142521174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).