5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole

C54H36N2S2 — CID 142347167

IUPAC5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CCC(n2c3ccc(-c4cccc5sc6ccc(C7C=c8c(n(-c9ccccc9)c9ccccc89)=CC7)cc6c45)cc3c3c4sc5ccccc5c4ccc32)C=C1
InChIInChI=1S/C54H36N2S2/c1-3-12-36(13-4-1)55-45-19-9-7-16-39(45)42-30-33(22-26-46(42)55)34-24-29-50-44(31-34)52-38(18-11-21-51(52)57-50)35-23-27-47-43(32-35)53-48(56(47)37-14-5-2-6-15-37)28-25-41-40-17-8-10-20-49(40)58-54(41)53/h1-14,16-21,23-33,37H,15,22H2
InChIKeyMZBKIBYNTVHIOO-UHFFFAOYSA-N
MW777.03 g/mol
LogP13.95
Rot. Bonds4

About 5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole

5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 142347167) has the molecular formula C54H36N2S2 and a molecular weight of 777.03 g/mol. Its IUPAC name is 5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID142347167
Molecular FormulaC54H36N2S2
Molecular Weight777.03 g/mol
Exact Mass776.23
IUPAC Name5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CCC(n2c3ccc(-c4cccc5sc6ccc(C7C=c8c(n(-c9ccccc9)c9ccccc89)=CC7)cc6c45)cc3c3c4sc5ccccc5c4ccc32)C=C1
InChIInChI=1S/C54H36N2S2/c1-3-12-36(13-4-1)55-45-19-9-7-16-39(45)42-30-33(22-26-46(42)55)34-24-29-50-44(31-34)52-38(18-11-21-51(52)57-50)35-23-27-47-43(32-35)53-48(56(47)37-14-5-2-6-15-37)28-25-41-40-17-8-10-20-49(40)58-54(41)53/h1-14,16-21,23-33,37H,15,22H2
InChIKeyMZBKIBYNTVHIOO-UHFFFAOYSA-N
XLogP13.95
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.03
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole
CID 163416606
9-dibenzothiophen-1-yl-3-[9-(3-phenylphenyl)-2,3-dihydrocarbazol-3-yl]carbazole
CID 166952379
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole
CID 118534102
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
1,9-diphenyl-6-[9-(4-phenylphenyl)-2,3-dihydrocarbazol-3-yl]carbazole
CID 174277781
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
9-phenyl-3-(9-phenylcarbazol-2-yl)-6-[9-[3-(9-phenylcarbazol-3-yl)phenyl]-2,3-dihydrodibenzofuran-2-yl]carbazole
CID 142347158
24-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-21-phenyl-9-oxa-18-thia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 144876658
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
CID 88529559
5-(4-dibenzothiophen-4-ylphenyl)-11-phenyl-[1]benzothiolo[3,2-c]carbazole;2-phenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 158127290
3-(9-phenylcarbazol-3-yl)-N'-[(1Z)-3-(8-phenyldibenzothiophen-4-yl)buta-1,3-dienyl]-2,3-dihydrocarbazole-9-carboximidamide
CID 88556471
3-dibenzothiophen-2-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-dibenzothiophen-3-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 159995207

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole (CID 142347167) is 5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole is C1=CCC(n2c3ccc(-c4cccc5sc6ccc(C7C=c8c(n(-c9ccccc9)c9ccccc89)=CC7)cc6c45)cc3c3c4sc5ccccc5c4ccc32)C=C1.
What is the InChIKey of 5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is MZBKIBYNTVHIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2S2/c1-3-12-36(13-4-1)55-45-19-9-7-16-39(45)42-30-33(22-26-46(42)55)34-24-29-50-44(31-34)52-38(18-11-21-51(52)57-50)35-23-27-47-43(32-35)53-48(56(47)37-14-5-2-6-15-37)28-25-41-40-17-8-10-20-49(40)58-54(41)53/h1-14,16-21,23-33,37H,15,22H2.
What are the key properties of 5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole?
5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 777.03 g/mol, XLogP of 13.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 142347167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).