9-cyclohexa-1,5-dien-1-yl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole

C76H47N3O2S — CID 149430025

IUPAC9-cyclohexa-1,5-dien-1-yl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
SMILESC1=CC(n2c3ccc(-c4ccc5oc6ccc(-c7cc(-c8ccc9oc%10ccc(-c%11ccccc%11-c%11ccccn%11)cc%10c9c8)cc8c7sc7ccccc78)cc6c5c4)cc3c3cc(-c4ccccc4-c4ccccn4)ccc32)=CCC1
InChIInChI=1S/C76H47N3O2S/c1-2-14-53(15-3-1)79-69-30-24-46(38-60(69)61-41-49(25-31-70(61)79)54-16-4-6-18-56(54)67-21-10-12-36-77-67)47-26-32-71-62(39-47)65-43-51(29-35-74(65)80-71)59-44-52(45-66-58-20-8-9-23-75(58)82-76(59)66)48-27-33-72-63(40-48)64-42-50(28-34-73(64)81-72)55-17-5-7-19-57(55)68-22-11-13-37-78-68/h2,4-45H,1,3H2
InChIKeyYUWAOMHGJSYBFV-UHFFFAOYSA-N
MW1066.30 g/mol
LogP21.61
Rot. Bonds8

About 9-cyclohexa-1,5-dien-1-yl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole

9-cyclohexa-1,5-dien-1-yl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole (PubChem CID 149430025) has the molecular formula C76H47N3O2S and a molecular weight of 1066.30 g/mol. Its IUPAC name is 9-cyclohexa-1,5-dien-1-yl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole.

Molecular Properties

Compound Name9-cyclohexa-1,5-dien-1-yl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
PubChem CID149430025
Molecular FormulaC76H47N3O2S
Molecular Weight1066.30 g/mol
Exact Mass1065.34
IUPAC Name9-cyclohexa-1,5-dien-1-yl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
SMILESC1=CC(n2c3ccc(-c4ccc5oc6ccc(-c7cc(-c8ccc9oc%10ccc(-c%11ccccc%11-c%11ccccn%11)cc%10c9c8)cc8c7sc7ccccc78)cc6c5c4)cc3c3cc(-c4ccccc4-c4ccccn4)ccc32)=CCC1
InChIInChI=1S/C76H47N3O2S/c1-2-14-53(15-3-1)79-69-30-24-46(38-60(69)61-41-49(25-31-70(61)79)54-16-4-6-18-56(54)67-21-10-12-36-77-67)47-26-32-71-62(39-47)65-43-51(29-35-74(65)80-71)59-44-52(45-66-58-20-8-9-23-75(58)82-76(59)66)48-27-33-72-63(40-48)64-42-50(28-34-73(64)81-72)55-17-5-7-19-57(55)68-22-11-13-37-78-68/h2,4-45H,1,3H2
InChIKeyYUWAOMHGJSYBFV-UHFFFAOYSA-N
XLogP21.61
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.30
LogP ≤ 521.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-cyclohexa-1,5-dien-1-yl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,5-dien-1-yl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole?
The IUPAC name of 9-cyclohexa-1,5-dien-1-yl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole (CID 149430025) is 9-cyclohexa-1,5-dien-1-yl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole.
What is the SMILES notation for 9-cyclohexa-1,5-dien-1-yl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole?
The canonical SMILES for 9-cyclohexa-1,5-dien-1-yl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole is C1=CC(n2c3ccc(-c4ccc5oc6ccc(-c7cc(-c8ccc9oc%10ccc(-c%11ccccc%11-c%11ccccn%11)cc%10c9c8)cc8c7sc7ccccc78)cc6c5c4)cc3c3cc(-c4ccccc4-c4ccccn4)ccc32)=CCC1.
What is the InChIKey of 9-cyclohexa-1,5-dien-1-yl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole?
The InChIKey is YUWAOMHGJSYBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H47N3O2S/c1-2-14-53(15-3-1)79-69-30-24-46(38-60(69)61-41-49(25-31-70(61)79)54-16-4-6-18-56(54)67-21-10-12-36-77-67)47-26-32-71-62(39-47)65-43-51(29-35-74(65)80-71)59-44-52(45-66-58-20-8-9-23-75(58)82-76(59)66)48-27-33-72-63(40-48)64-42-50(28-34-73(64)81-72)55-17-5-7-19-57(55)68-22-11-13-37-78-68/h2,4-45H,1,3H2.
What are the key properties of 9-cyclohexa-1,5-dien-1-yl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole?
9-cyclohexa-1,5-dien-1-yl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole has a molecular weight of 1066.30 g/mol, XLogP of 21.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-1,5-dien-1-yl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole is sourced from PubChem (CID 149430025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).