3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole

C69H45N5OS — CID 139421175

IUPAC3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CCCC(c2cccc(-n3c4c(c5cc(-c6ccc7oc8cccc(-c9ccc%10c(c9)c9ccc%11c%12ccccc%12sc%11c9n%10-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8c7c6)ccc53)=CCCC=4)c2)=C1
InChIInChI=1S/C69H45N5OS/c1-4-16-42(17-5-1)45-22-14-23-49(38-45)73-58-27-12-10-24-51(58)55-39-46(30-35-59(55)73)47-32-37-61-57(40-47)64-50(26-15-28-62(64)75-61)48-31-36-60-56(41-48)53-33-34-54-52-25-11-13-29-63(52)76-66(54)65(53)74(60)69-71-67(43-18-6-2-7-19-43)70-68(72-69)44-20-8-3-9-21-44/h1-4,6-9,11,13-16,18-41H,5,10,12,17H2
InChIKeyHAWTXKXBANWUFA-UHFFFAOYSA-N
MW992.22 g/mol
LogP16.94
Rot. Bonds7

About 3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole

3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 139421175) has the molecular formula C69H45N5OS and a molecular weight of 992.22 g/mol. Its IUPAC name is 3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID139421175
Molecular FormulaC69H45N5OS
Molecular Weight992.22 g/mol
Exact Mass991.33
IUPAC Name3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESC1=CCCC(c2cccc(-n3c4c(c5cc(-c6ccc7oc8cccc(-c9ccc%10c(c9)c9ccc%11c%12ccccc%12sc%11c9n%10-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8c7c6)ccc53)=CCCC=4)c2)=C1
InChIInChI=1S/C69H45N5OS/c1-4-16-42(17-5-1)45-22-14-23-49(38-45)73-58-27-12-10-24-51(58)55-39-46(30-35-59(55)73)47-32-37-61-57(40-47)64-50(26-15-28-62(64)75-61)48-31-36-60-56(41-48)53-33-34-54-52-25-11-13-29-63(52)76-66(54)65(53)74(60)69-71-67(43-18-6-2-7-19-43)70-68(72-69)44-20-8-3-9-21-44/h1-4,6-9,11,13-16,18-41H,5,10,12,17H2
InChIKeyHAWTXKXBANWUFA-UHFFFAOYSA-N
XLogP16.94
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.22
LogP ≤ 516.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-1-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenylcarbazole
CID 142568485
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580350
12-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946498
12-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 90085630
3-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole
CID 166953306
3-[9-[9-(4-carbazol-9-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole
CID 168768734
3-phenyl-12-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 171730115
9-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-3-phenylcarbazole
CID 176725762
3-dibenzothiophen-2-yl-6-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]-9-phenylcarbazole;3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]-9-phenylcarbazole;6-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-2-yl]-9-phenyl-2-(9-phenylcarbazol-3-yl)carbazole
CID 158954926
9-[4-(9-dibenzothiophen-2-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 166953299
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole;2-phenyl-9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;3-phenyl-9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;9-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 161036897
3-dibenzofuran-3-yl-9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole;3-dibenzofuran-3-yl-9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)carbazole;3-dibenzofuran-3-yl-9-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 165046389

Frequently Asked Questions

What is the IUPAC name of 3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole (CID 139421175) is 3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole is C1=CCCC(c2cccc(-n3c4c(c5cc(-c6ccc7oc8cccc(-c9ccc%10c(c9)c9ccc%11c%12ccccc%12sc%11c9n%10-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8c7c6)ccc53)=CCCC=4)c2)=C1.
What is the InChIKey of 3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is HAWTXKXBANWUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45N5OS/c1-4-16-42(17-5-1)45-22-14-23-49(38-45)73-58-27-12-10-24-51(58)55-39-46(30-35-59(55)73)47-32-37-61-57(40-47)64-50(26-15-28-62(64)75-61)48-31-36-60-56(41-48)53-33-34-54-52-25-11-13-29-63(52)76-66(54)65(53)74(60)69-71-67(43-18-6-2-7-19-43)70-68(72-69)44-20-8-3-9-21-44/h1-4,6-9,11,13-16,18-41H,5,10,12,17H2.
What are the key properties of 3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 992.22 g/mol, XLogP of 16.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 139421175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).