9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[5-cyclohexa-1,3-dien-1-yl-7-(3-dibenzofuran-2-ylphenyl)-3-methyl-3,4-dihydro-2H-azepin-2-yl]phenyl]carbazole

C61H47N3O — CID 147751849

IUPAC9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[5-cyclohexa-1,3-dien-1-yl-7-(3-dibenzofuran-2-ylphenyl)-3-methyl-3,4-dihydro-2H-azepin-2-yl]phenyl]carbazole
SMILESCC1CC(C2=CC=CCC2)=CC(c2cccc(-c3ccc4oc5ccccc5c4c3)c2)=NC1c1cc(N2c3ccccc3C3C=CC=CC32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C61H47N3O/c1-39-32-44(40-16-3-2-4-17-40)37-54(43-19-15-18-41(33-43)42-30-31-60-53(36-42)52-24-9-14-29-59(52)65-60)62-61(39)45-34-46(63-55-25-10-5-20-48(55)49-21-6-11-26-56(49)63)38-47(35-45)64-57-27-12-7-22-50(57)51-23-8-13-28-58(51)64/h2-3,5-16,18-31,33-39,48,55,61H,4,17,32H2,1H3
InChIKeyHCIUCYPLTFMUQS-UHFFFAOYSA-N
MW838.07 g/mol
LogP15.85
Rot. Bonds6

About 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[5-cyclohexa-1,3-dien-1-yl-7-(3-dibenzofuran-2-ylphenyl)-3-methyl-3,4-dihydro-2H-azepin-2-yl]phenyl]carbazole

9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[5-cyclohexa-1,3-dien-1-yl-7-(3-dibenzofuran-2-ylphenyl)-3-methyl-3,4-dihydro-2H-azepin-2-yl]phenyl]carbazole (PubChem CID 147751849) has the molecular formula C61H47N3O and a molecular weight of 838.07 g/mol. Its IUPAC name is 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[5-cyclohexa-1,3-dien-1-yl-7-(3-dibenzofuran-2-ylphenyl)-3-methyl-3,4-dihydro-2H-azepin-2-yl]phenyl]carbazole.

Molecular Properties

Compound Name9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[5-cyclohexa-1,3-dien-1-yl-7-(3-dibenzofuran-2-ylphenyl)-3-methyl-3,4-dihydro-2H-azepin-2-yl]phenyl]carbazole
PubChem CID147751849
Molecular FormulaC61H47N3O
Molecular Weight838.07 g/mol
Exact Mass837.37
IUPAC Name9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[5-cyclohexa-1,3-dien-1-yl-7-(3-dibenzofuran-2-ylphenyl)-3-methyl-3,4-dihydro-2H-azepin-2-yl]phenyl]carbazole
SMILESCC1CC(C2=CC=CCC2)=CC(c2cccc(-c3ccc4oc5ccccc5c4c3)c2)=NC1c1cc(N2c3ccccc3C3C=CC=CC32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C61H47N3O/c1-39-32-44(40-16-3-2-4-17-40)37-54(43-19-15-18-41(33-43)42-30-31-60-53(36-42)52-24-9-14-29-59(52)65-60)62-61(39)45-34-46(63-55-25-10-5-20-48(55)49-21-6-11-26-56(49)63)38-47(35-45)64-57-27-12-7-22-50(57)51-23-8-13-28-58(51)64/h2-3,5-16,18-31,33-39,48,55,61H,4,17,32H2,1H3
InChIKeyHCIUCYPLTFMUQS-UHFFFAOYSA-N
XLogP15.85
TPSA33.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.07
LogP ≤ 515.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[5-cyclohexa-1,3-dien-1-yl-7-(3-dibenzofuran-2-ylphenyl)-3-methyl-3,4-dihydro-2H-azepin-2-yl]phenyl]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[6-[3-[2-(4a,9a-dihydrocarbazol-9-yl)dibenzofuran-4-yl]phenyl]dibenzofuran-2-yl]carbazole
CID 163612002
9-[6-[3-[8-(4a,9a-dihydrocarbazol-9-yl)dibenzofuran-4-yl]phenyl]dibenzofuran-2-yl]carbazole
CID 163719008
9-[8-(4a,9a-dihydrocarbazol-9-yl)dibenzofuran-1-yl]carbazole
CID 166928424
9-[4-(10-cyclohexa-1,3-dien-1-yl-4-methyl-9-phenyl-3,4-dihydroanthracen-2-yl)phenyl]-7-dibenzofuran-4-yl-4a,9a-dihydrocarbazole
CID 123729608
1-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(1,2-dihydrocarbazol-9-yl)phenyl]-3-[3,5-di(carbazol-9-yl)phenyl]benzimidazol-2-one
CID 89129785
9-[3-[3-(4a,9a-dihydrocarbazol-9-yl)-5-(3,4,4a,9a-tetrahydrocarbazol-9-yl)phenyl]-5-carbazol-9-ylphenyl]carbazole
CID 70916078
9-[18-[[18-(4a,9a-dihydrocarbazol-9-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]sulfanyl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl]carbazole
CID 67953610
2-(4a,9a-dihydrocarbazol-9-yl)-9-carbazol-9-yl-12-dibenzofuran-2-yl-5-phenylindolo[3,2-c]carbazole
CID 71059003
9-(4-phenylphenyl)-3-[9-[4-[3-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 170269959
9-phenyl-3-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 156557997
9-dibenzofuran-2-yl-3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]carbazole
CID 123818422
11-(4a,9a-dihydrocarbazol-9-yl)-5,17-bis(8-phenyldibenzofuran-3-yl)-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 174090186

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[5-cyclohexa-1,3-dien-1-yl-7-(3-dibenzofuran-2-ylphenyl)-3-methyl-3,4-dihydro-2H-azepin-2-yl]phenyl]carbazole?
The IUPAC name of 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[5-cyclohexa-1,3-dien-1-yl-7-(3-dibenzofuran-2-ylphenyl)-3-methyl-3,4-dihydro-2H-azepin-2-yl]phenyl]carbazole (CID 147751849) is 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[5-cyclohexa-1,3-dien-1-yl-7-(3-dibenzofuran-2-ylphenyl)-3-methyl-3,4-dihydro-2H-azepin-2-yl]phenyl]carbazole.
What is the SMILES notation for 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[5-cyclohexa-1,3-dien-1-yl-7-(3-dibenzofuran-2-ylphenyl)-3-methyl-3,4-dihydro-2H-azepin-2-yl]phenyl]carbazole?
The canonical SMILES for 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[5-cyclohexa-1,3-dien-1-yl-7-(3-dibenzofuran-2-ylphenyl)-3-methyl-3,4-dihydro-2H-azepin-2-yl]phenyl]carbazole is CC1CC(C2=CC=CCC2)=CC(c2cccc(-c3ccc4oc5ccccc5c4c3)c2)=NC1c1cc(N2c3ccccc3C3C=CC=CC32)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[5-cyclohexa-1,3-dien-1-yl-7-(3-dibenzofuran-2-ylphenyl)-3-methyl-3,4-dihydro-2H-azepin-2-yl]phenyl]carbazole?
The InChIKey is HCIUCYPLTFMUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47N3O/c1-39-32-44(40-16-3-2-4-17-40)37-54(43-19-15-18-41(33-43)42-30-31-60-53(36-42)52-24-9-14-29-59(52)65-60)62-61(39)45-34-46(63-55-25-10-5-20-48(55)49-21-6-11-26-56(49)63)38-47(35-45)64-57-27-12-7-22-50(57)51-23-8-13-28-58(51)64/h2-3,5-16,18-31,33-39,48,55,61H,4,17,32H2,1H3.
What are the key properties of 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[5-cyclohexa-1,3-dien-1-yl-7-(3-dibenzofuran-2-ylphenyl)-3-methyl-3,4-dihydro-2H-azepin-2-yl]phenyl]carbazole?
9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[5-cyclohexa-1,3-dien-1-yl-7-(3-dibenzofuran-2-ylphenyl)-3-methyl-3,4-dihydro-2H-azepin-2-yl]phenyl]carbazole has a molecular weight of 838.07 g/mol, XLogP of 15.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4a,9a-dihydrocarbazol-9-yl)-5-[5-cyclohexa-1,3-dien-1-yl-7-(3-dibenzofuran-2-ylphenyl)-3-methyl-3,4-dihydro-2H-azepin-2-yl]phenyl]carbazole is sourced from PubChem (CID 147751849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).