cyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane

C59H60FNS2 — CID 143974787

IUPACcyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane
SMILESC=C/C=C(\C=C)S(c1ccccc1)(c1ccccc1)c1ccc2c(c1)c1cc(S(C3=CCCC=C3)(C3=CC(C)CC=C3)c3ccccc3)ccc1n2-c1ccc(F)cc1.CC.CC
InChIInChI=1S/C55H48FNS2.2C2H6/c1-4-19-44(5-2)58(45-21-10-6-11-22-45,46-23-12-7-13-24-46)50-34-36-54-52(39-50)53-40-51(35-37-55(53)57(54)43-32-30-42(56)31-33-43)59(47-25-14-8-15-26-47,48-27-16-9-17-28-48)49-29-18-20-41(3)38-49;2*1-2/h4-8,10-16,18-19,21-41H,1-2,9,17,20H2,3H3;2*1-2H3/b44-19+;;
InChIKeyYVOUZCIRUJRWSA-BGLNYLJTSA-N
MW866.27 g/mol
LogP18.45
Rot. Bonds11

About cyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane

cyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane (PubChem CID 143974787) has the molecular formula C59H60FNS2 and a molecular weight of 866.27 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane
PubChem CID143974787
Molecular FormulaC59H60FNS2
Molecular Weight866.27 g/mol
Exact Mass865.42
IUPAC Namecyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane
SMILESC=C/C=C(\C=C)S(c1ccccc1)(c1ccccc1)c1ccc2c(c1)c1cc(S(C3=CCCC=C3)(C3=CC(C)CC=C3)c3ccccc3)ccc1n2-c1ccc(F)cc1.CC.CC
InChIInChI=1S/C55H48FNS2.2C2H6/c1-4-19-44(5-2)58(45-21-10-6-11-22-45,46-23-12-7-13-24-46)50-34-36-54-52(39-50)53-40-51(35-37-55(53)57(54)43-32-30-42(56)31-33-43)59(47-25-14-8-15-26-47,48-27-16-9-17-28-48)49-29-18-20-41(3)38-49;2*1-2/h4-8,10-16,18-19,21-41H,1-2,9,17,20H2,3H3;2*1-2H3/b44-19+;;
InChIKeyYVOUZCIRUJRWSA-BGLNYLJTSA-N
XLogP18.45
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.27
LogP ≤ 518.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze cyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane with MolForge

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Related Compounds

triphenyl-[9-phenyl-6-(triphenyl-λ4-sulfanyl)carbazol-3-yl]-λ4-sulfane
CID 138489099
triphenyl-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-λ4-sulfane
CID 167052172
cyclohexa-1,5-dien-1-yl-[12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11H-indolo[2,3-a]carbazol-3-yl]-diphenyl-λ4-sulfane
CID 170251629
[9-(8-carbazol-9-yldibenzofuran-2-yl)carbazol-3-yl]-triphenyl-λ4-sulfane;ethane
CID 145345114
(4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-1,5-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-diphenyl-(9-phenylcarbazol-3-yl)-λ4-sulfane
CID 146670225
(4-fluorophenyl)-(3-methylcyclohexa-1,5-dien-1-yl)-phenylsulfanium
CID 163869609
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 149407778
9-cyclohexa-1,5-dien-1-yl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 155112233
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 123699580
buta-1,3-diene;[9-(4-phenylphenyl)carbazol-3-yl]boronic acid
CID 145148607
3-penta-2,4-dien-2-yl-6,9-diphenylcarbazole
CID 123470872
(1E,3E)-4-cyclohexa-1,5-dien-1-yl-2-[cyclohexa-1,5-dien-1-yl-phenyl-[9-(2-phenyl-1,2-dihydropyridin-6-yl)-1,2-dihydrocarbazol-3-yl]-λ4-sulfanyl]penta-1,3-dien-1-amine
CID 146671654

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane?
The IUPAC name of cyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane (CID 143974787) is cyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane?
The canonical SMILES for cyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane is C=C/C=C(\C=C)S(c1ccccc1)(c1ccccc1)c1ccc2c(c1)c1cc(S(C3=CCCC=C3)(C3=CC(C)CC=C3)c3ccccc3)ccc1n2-c1ccc(F)cc1.CC.CC.
What is the InChIKey of cyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane?
The InChIKey is YVOUZCIRUJRWSA-BGLNYLJTSA-N. The full InChI is InChI=1S/C55H48FNS2.2C2H6/c1-4-19-44(5-2)58(45-21-10-6-11-22-45,46-23-12-7-13-24-46)50-34-36-54-52(39-50)53-40-51(35-37-55(53)57(54)43-32-30-42(56)31-33-43)59(47-25-14-8-15-26-47,48-27-16-9-17-28-48)49-29-18-20-41(3)38-49;2*1-2/h4-8,10-16,18-19,21-41H,1-2,9,17,20H2,3H3;2*1-2H3/b44-19+;;.
What are the key properties of cyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane?
cyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane has a molecular weight of 866.27 g/mol, XLogP of 18.45, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl-[9-(4-fluorophenyl)-6-[[(3E)-hexa-1,3,5-trien-3-yl]-diphenyl-λ4-sulfanyl]carbazol-3-yl]-(3-methylcyclohexa-1,5-dien-1-yl)-phenyl-λ4-sulfane;ethane is sourced from PubChem (CID 143974787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).