9-(7,7-dimethyl-3,4-dihydrofluoreno[5,6-b][1]benzothiol-9-yl)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-1,2-dihydrocarbazole;ethane

C59H57NS — CID 144578501

IUPAC9-(7,7-dimethyl-3,4-dihydrofluoreno[5,6-b][1]benzothiol-9-yl)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-1,2-dihydrocarbazole;ethane
SMILESC=C/C(=C\c1ccccc1C)C1=Cc2c(n(-c3ccc4c(c3)C(C)(C)c3ccc5c6c(sc5c3-4)C=CCC6)c3ccc(-c4ccc(C(/C=C\CC)=C/C)cc4)cc23)CC1.CC
InChIInChI=1S/C57H51NS.C2H6/c1-7-10-16-37(8-2)39-20-22-40(23-21-39)43-25-31-53-49(34-43)48-33-42(38(9-3)32-41-17-12-11-15-36(41)4)24-30-52(48)58(53)44-26-27-47-51(35-44)57(5,6)50-29-28-46-45-18-13-14-19-54(45)59-56(46)55(47)50;1-2/h8-12,14-17,19-23,25-29,31-35H,3,7,13,18,24,30H2,1-2,4-6H3;1-2H3/b16-10-,37-8+,38-32+;
InChIKeyUXVJJUHCZJTEHR-JWXHHHJFSA-N
MW812.18 g/mol
LogP17.08
Rot. Bonds8

About 9-(7,7-dimethyl-3,4-dihydrofluoreno[5,6-b][1]benzothiol-9-yl)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-1,2-dihydrocarbazole;ethane

9-(7,7-dimethyl-3,4-dihydrofluoreno[5,6-b][1]benzothiol-9-yl)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-1,2-dihydrocarbazole;ethane (PubChem CID 144578501) has the molecular formula C59H57NS and a molecular weight of 812.18 g/mol. Its IUPAC name is 9-(7,7-dimethyl-3,4-dihydrofluoreno[5,6-b][1]benzothiol-9-yl)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-1,2-dihydrocarbazole;ethane.

Molecular Properties

Compound Name9-(7,7-dimethyl-3,4-dihydrofluoreno[5,6-b][1]benzothiol-9-yl)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-1,2-dihydrocarbazole;ethane
PubChem CID144578501
Molecular FormulaC59H57NS
Molecular Weight812.18 g/mol
Exact Mass811.42
IUPAC Name9-(7,7-dimethyl-3,4-dihydrofluoreno[5,6-b][1]benzothiol-9-yl)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-1,2-dihydrocarbazole;ethane
SMILESC=C/C(=C\c1ccccc1C)C1=Cc2c(n(-c3ccc4c(c3)C(C)(C)c3ccc5c6c(sc5c3-4)C=CCC6)c3ccc(-c4ccc(C(/C=C\CC)=C/C)cc4)cc23)CC1.CC
InChIInChI=1S/C57H51NS.C2H6/c1-7-10-16-37(8-2)39-20-22-40(23-21-39)43-25-31-53-49(34-43)48-33-42(38(9-3)32-41-17-12-11-15-36(41)4)24-30-52(48)58(53)44-26-27-47-51(35-44)57(5,6)50-29-28-46-45-18-13-14-19-54(45)59-56(46)55(47)50;1-2/h8-12,14-17,19-23,25-29,31-35H,3,7,13,18,24,30H2,1-2,4-6H3;1-2H3/b16-10-,37-8+,38-32+;
InChIKeyUXVJJUHCZJTEHR-JWXHHHJFSA-N
XLogP17.08
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.18
LogP ≤ 517.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 9-(7,7-dimethyl-3,4-dihydrofluoreno[5,6-b][1]benzothiol-9-yl)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-1,2-dihydrocarbazole;ethane 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

3-[(1Z,3E)-1-(1,2-dihydrocarbazol-9-yl)hexa-1,3,5-trien-3-yl]-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-9-(4-phenylphenyl)-1,2-dihydrocarbazole;ethane
CID 145212458
2,7-diphenyl-9-[3,6,6-trimethyl-2-[(Z)-prop-1-enyl]indeno[2,1-g][1]benzothiol-8-yl]carbazole;ethane
CID 144578875
9-(9,9-dimethylfluoren-2-yl)-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 146564352
9-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenylcarbazole
CID 144578886
3-(5,6-dihydrotriphenylen-2-yl)-9-(9,9-dimethyl-21-oxapentacyclo[11.8.0.02,10.03,8.014,20]henicosa-1(13),2(10),3(8),4,6,11,14(20),18-octaen-6-yl)carbazole;ethane
CID 144578540
3-[(E)-1-cyclopropyl-2-(2-methylphenyl)ethenyl]-9-(12,12-dimethyl-8,9-dihydro-7H-indeno[1,2-a]fluoren-2-yl)-6-methyl-7,8-didehydrocarbazole
CID 144578766
3-[5-butan-2-yl-9,9-dimethyl-6-(2-methylcyclohexa-1,3-dien-1-yl)fluoren-3-yl]-9-[1-[(Z)-but-1-enyl]-2,3,3-trimethylinden-5-yl]-6-(2-methylphenyl)carbazole;ethane
CID 144578893
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-7,7-dimethyl-5-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]indeno[2,1-b]carbazole
CID 129136328
9-(7,7-dimethylfluoreno[5,6-b][1]benzothiol-9-yl)-3-(4-naphthalen-1-ylphenyl)carbazole
CID 118098849
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(9-phenyl-7,8-dihydrocarbazol-3-yl)phenyl]fluoren-2-amine
CID 122546847
9-(12,12-dimethylfluoreno[2,1-b][1]benzofuran-10-yl)-3,6-dinaphthalen-2-yl-1,2-dihydrocarbazole
CID 144578863
6-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-1,2-dihydrocarbazole
CID 67678813

Frequently Asked Questions

What is the IUPAC name of 9-(7,7-dimethyl-3,4-dihydrofluoreno[5,6-b][1]benzothiol-9-yl)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-1,2-dihydrocarbazole;ethane?
The IUPAC name of 9-(7,7-dimethyl-3,4-dihydrofluoreno[5,6-b][1]benzothiol-9-yl)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-1,2-dihydrocarbazole;ethane (CID 144578501) is 9-(7,7-dimethyl-3,4-dihydrofluoreno[5,6-b][1]benzothiol-9-yl)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-1,2-dihydrocarbazole;ethane.
What is the SMILES notation for 9-(7,7-dimethyl-3,4-dihydrofluoreno[5,6-b][1]benzothiol-9-yl)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-1,2-dihydrocarbazole;ethane?
The canonical SMILES for 9-(7,7-dimethyl-3,4-dihydrofluoreno[5,6-b][1]benzothiol-9-yl)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-1,2-dihydrocarbazole;ethane is C=C/C(=C\c1ccccc1C)C1=Cc2c(n(-c3ccc4c(c3)C(C)(C)c3ccc5c6c(sc5c3-4)C=CCC6)c3ccc(-c4ccc(C(/C=C\CC)=C/C)cc4)cc23)CC1.CC.
What is the InChIKey of 9-(7,7-dimethyl-3,4-dihydrofluoreno[5,6-b][1]benzothiol-9-yl)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-1,2-dihydrocarbazole;ethane?
The InChIKey is UXVJJUHCZJTEHR-JWXHHHJFSA-N. The full InChI is InChI=1S/C57H51NS.C2H6/c1-7-10-16-37(8-2)39-20-22-40(23-21-39)43-25-31-53-49(34-43)48-33-42(38(9-3)32-41-17-12-11-15-36(41)4)24-30-52(48)58(53)44-26-27-47-51(35-44)57(5,6)50-29-28-46-45-18-13-14-19-54(45)59-56(46)55(47)50;1-2/h8-12,14-17,19-23,25-29,31-35H,3,7,13,18,24,30H2,1-2,4-6H3;1-2H3/b16-10-,37-8+,38-32+;.
What are the key properties of 9-(7,7-dimethyl-3,4-dihydrofluoreno[5,6-b][1]benzothiol-9-yl)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-1,2-dihydrocarbazole;ethane?
9-(7,7-dimethyl-3,4-dihydrofluoreno[5,6-b][1]benzothiol-9-yl)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-1,2-dihydrocarbazole;ethane has a molecular weight of 812.18 g/mol, XLogP of 17.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(7,7-dimethyl-3,4-dihydrofluoreno[5,6-b][1]benzothiol-9-yl)-6-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]-3-[(1E)-1-(2-methylphenyl)buta-1,3-dien-2-yl]-1,2-dihydrocarbazole;ethane is sourced from PubChem (CID 144578501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).