9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole

C48H38N2O — CID 169037185

IUPAC9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole
SMILESC1=CCCC(c2ccc(N3c4ccccc4C4=CC(c5ccc6c(c5)c5ccccc5n6C5=CC=CC6OC7=C(CCC=C7)C56)=CCC43)cc2)=C1
InChIInChI=1S/C48H38N2O/c1-2-11-31(12-3-1)32-21-25-35(26-22-32)49-41-16-7-4-13-36(41)39-29-33(23-27-43(39)49)34-24-28-44-40(30-34)37-14-5-8-17-42(37)50(44)45-18-10-20-47-48(45)38-15-6-9-19-46(38)51-47/h1-2,4-5,7-11,13-14,16-26,28-30,43,47-48H,3,6,12,15,27H2
InChIKeyYXKICDPVZUKKDC-UHFFFAOYSA-N
MW658.85 g/mol
LogP11.95
Rot. Bonds4

About 9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole

9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole (PubChem CID 169037185) has the molecular formula C48H38N2O and a molecular weight of 658.85 g/mol. Its IUPAC name is 9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole.

Molecular Properties

Compound Name9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole
PubChem CID169037185
Molecular FormulaC48H38N2O
Molecular Weight658.85 g/mol
Exact Mass658.30
IUPAC Name9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole
SMILESC1=CCCC(c2ccc(N3c4ccccc4C4=CC(c5ccc6c(c5)c5ccccc5n6C5=CC=CC6OC7=C(CCC=C7)C56)=CCC43)cc2)=C1
InChIInChI=1S/C48H38N2O/c1-2-11-31(12-3-1)32-21-25-35(26-22-32)49-41-16-7-4-13-36(41)39-29-33(23-27-43(39)49)34-24-28-44-40(30-34)37-14-5-8-17-42(37)50(44)45-18-10-20-47-48(45)38-15-6-9-19-46(38)51-47/h1-2,4-5,7-11,13-14,16-26,28-30,43,47-48H,3,6,12,15,27H2
InChIKeyYXKICDPVZUKKDC-UHFFFAOYSA-N
XLogP11.95
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole with MolForge

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Related Compounds

9-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-3-(9-naphthalen-1-yl-1,9a-dihydrocarbazol-3-yl)carbazole
CID 170143175
3-(9-phenyl-7,8-dihydrocarbazol-3-yl)-9-triphenylen-2-yl-1,9a-dihydrocarbazole
CID 142505029
9-[4-(9-phenylfluoren-9-yl)phenyl]-3-[9-(4-phenylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole
CID 134407184
3-[(8aR)-9-phenyl-8,8a-dihydrocarbazol-3-yl]-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenyl-1,9a-dihydrocarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole
CID 163822230
3-(1,5a,9a,9b-tetrahydrodibenzofuran-2-yl)-9-(4-cyclohexa-1,3-dien-1-ylphenyl)carbazole
CID 146359999
3-(4-methylphenyl)-9-phenyl-1,9a-dihydrocarbazole
CID 144661384
9-[4-(4a,10a-dihydrophenoxazin-10-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-(4-methylphenyl)carbazol-2-amine
CID 130250529
2-[9-(1,8a-dihydronaphthalen-1-yl)carbazol-3-yl]-5-naphthalen-2-yl-7,7-diphenyl-4,4a-dihydroindeno[2,1-b]carbazole
CID 145080282
9-[4-[6-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]dibenzothiophen-4-yl]phenyl]carbazole
CID 90337088
4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 170131651
14-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-6-phenyl-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
CID 70808922
3-cyclohexa-1,5-dien-1-yl-9-(4-methylphenyl)-6-phenyl-1,9a-dihydrocarbazole
CID 144632066

Frequently Asked Questions

What is the IUPAC name of 9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole?
The IUPAC name of 9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole (CID 169037185) is 9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole.
What is the SMILES notation for 9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole?
The canonical SMILES for 9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole is C1=CCCC(c2ccc(N3c4ccccc4C4=CC(c5ccc6c(c5)c5ccccc5n6C5=CC=CC6OC7=C(CCC=C7)C56)=CCC43)cc2)=C1.
What is the InChIKey of 9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole?
The InChIKey is YXKICDPVZUKKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2O/c1-2-11-31(12-3-1)32-21-25-35(26-22-32)49-41-16-7-4-13-36(41)39-29-33(23-27-43(39)49)34-24-28-44-40(30-34)37-14-5-8-17-42(37)50(44)45-18-10-20-47-48(45)38-15-6-9-19-46(38)51-47/h1-2,4-5,7-11,13-14,16-26,28-30,43,47-48H,3,6,12,15,27H2.
What are the key properties of 9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole?
9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole has a molecular weight of 658.85 g/mol, XLogP of 11.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4a,8,9,9b-tetrahydrodibenzofuran-1-yl)-3-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)-1,9a-dihydrocarbazol-3-yl]carbazole is sourced from PubChem (CID 169037185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).