6,8-bis(4-carbazol-9-ylphenyl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazole

C78H54N4 — CID 88855242

IUPAC6,8-bis(4-carbazol-9-ylphenyl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazole
SMILESC1=CCC(C2=CC3c4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)c4N(c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)C3C=C2)C=C1
InChIInChI=1S/C78H54N4/c1-2-16-51(17-3-1)56-38-47-77-69(48-56)70-50-57(54-34-41-59(42-35-54)80-73-26-12-6-20-64(73)65-21-7-13-27-74(65)80)49-68(55-36-45-60(46-37-55)81-75-28-14-8-22-66(75)67-23-9-15-29-76(67)81)78(70)82(77)61-43-32-53(33-44-61)52-30-39-58(40-31-52)79-71-24-10-4-18-62(71)63-19-5-11-25-72(63)79/h1-16,18-51,69,77H,17H2
InChIKeyAOZVLTDJUWSDPN-UHFFFAOYSA-N
MW1047.32 g/mol
LogP20.21
Rot. Bonds8

About 6,8-bis(4-carbazol-9-ylphenyl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazole

6,8-bis(4-carbazol-9-ylphenyl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazole (PubChem CID 88855242) has the molecular formula C78H54N4 and a molecular weight of 1047.32 g/mol. Its IUPAC name is 6,8-bis(4-carbazol-9-ylphenyl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name6,8-bis(4-carbazol-9-ylphenyl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazole
PubChem CID88855242
Molecular FormulaC78H54N4
Molecular Weight1047.32 g/mol
Exact Mass1046.43
IUPAC Name6,8-bis(4-carbazol-9-ylphenyl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazole
SMILESC1=CCC(C2=CC3c4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)c4N(c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)C3C=C2)C=C1
InChIInChI=1S/C78H54N4/c1-2-16-51(17-3-1)56-38-47-77-69(48-56)70-50-57(54-34-41-59(42-35-54)80-73-26-12-6-20-64(73)65-21-7-13-27-74(65)80)49-68(55-36-45-60(46-37-55)81-75-28-14-8-22-66(75)67-23-9-15-29-76(67)81)78(70)82(77)61-43-32-53(33-44-61)52-30-39-58(40-31-52)79-71-24-10-4-18-62(71)63-19-5-11-25-72(63)79/h1-16,18-51,69,77H,17H2
InChIKeyAOZVLTDJUWSDPN-UHFFFAOYSA-N
XLogP20.21
TPSA18.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.32
LogP ≤ 520.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,8-bis(4-carbazol-9-ylphenyl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazole with MolForge

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Related Compounds

5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 171771502
3-(4-bromophenyl)-9-(4-cyclohexa-2,4-dien-1-ylphenyl)carbazole
CID 123198502
2-[9-[4-[3-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]carbazol-3-yl]-9-[4-[3-[3-[4-[3-[9-[4-[3-[3-(4-carbazol-9-ylphenyl)phenyl]-5-phenylphenyl]phenyl]carbazol-2-yl]carbazol-9-yl]phenyl]-5-cyclohexa-2,4-dien-1-ylphenyl]-5-phenylphenyl]phenyl]carbazole
CID 149206255
3-carbazol-9-yl-9-[2-cyclohexa-2,4-dien-1-yl-4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]carbazole
CID 167403558
3-[9-[3-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 170076078
9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-(4-phenylphenyl)phenyl]-3-phenylcarbazole
CID 167401664
3-cyclohexa-2,4-dien-1-yl-9-phenylcarbazole
CID 129238287
5-[4-[4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-12-phenylindolo[3,2-c]carbazole
CID 155179799
3-[9-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)-4b,8a-dihydrocarbazol-3-yl]-9-(3,5-dimethylphenyl)carbazole
CID 163763884
9-(4-fluorophenyl)-3-[3-[5-[9-(4-fluorophenyl)-4b,8a-dihydrocarbazol-3-yl]-3-[9-(4-fluorophenyl)carbazol-3-yl]-2-methylphenyl]-5-[9-(4-fluorophenyl)carbazol-3-yl]-2-methylphenyl]carbazole
CID 89018420
5-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-[2-(4-phenylphenyl)phenyl]indolo[2,3-b]carbazole
CID 175629003
5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 134438469

Frequently Asked Questions

What is the IUPAC name of 6,8-bis(4-carbazol-9-ylphenyl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazole?
The IUPAC name of 6,8-bis(4-carbazol-9-ylphenyl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazole (CID 88855242) is 6,8-bis(4-carbazol-9-ylphenyl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazole.
What is the SMILES notation for 6,8-bis(4-carbazol-9-ylphenyl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazole?
The canonical SMILES for 6,8-bis(4-carbazol-9-ylphenyl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazole is C1=CCC(C2=CC3c4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)c4N(c4ccc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)cc4)C3C=C2)C=C1.
What is the InChIKey of 6,8-bis(4-carbazol-9-ylphenyl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazole?
The InChIKey is AOZVLTDJUWSDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H54N4/c1-2-16-51(17-3-1)56-38-47-77-69(48-56)70-50-57(54-34-41-59(42-35-54)80-73-26-12-6-20-64(73)65-21-7-13-27-74(65)80)49-68(55-36-45-60(46-37-55)81-75-28-14-8-22-66(75)67-23-9-15-29-76(67)81)78(70)82(77)61-43-32-53(33-44-61)52-30-39-58(40-31-52)79-71-24-10-4-18-62(71)63-19-5-11-25-72(63)79/h1-16,18-51,69,77H,17H2.
What are the key properties of 6,8-bis(4-carbazol-9-ylphenyl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazole?
6,8-bis(4-carbazol-9-ylphenyl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazole has a molecular weight of 1047.32 g/mol, XLogP of 20.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(4-carbazol-9-ylphenyl)-9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-4a,9a-dihydrocarbazole is sourced from PubChem (CID 88855242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).