3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol

C70H57FS — CID 143048691

IUPAC3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol
SMILESCC1(F)C=CC=CC(c2c3cc(C4C=CC=CC4)ccc3c(C3C=CC(c4ccccc4)=CC3)c3c(C4=CC(C)(S)C=CC=C4)c4cc(-c5ccccc5)ccc4c(C4=CCC(c5ccccc5)C=C4)c23)=C1
InChIInChI=1S/C70H57FS/c1-69(71)41-17-15-27-57(45-69)65-61-43-55(49-23-11-5-12-24-49)37-39-59(61)64(54-35-31-52(32-36-54)48-21-9-4-10-22-48)68-66(58-28-16-18-42-70(2,72)46-58)62-44-56(50-25-13-6-14-26-50)38-40-60(62)63(67(65)68)53-33-29-51(30-34-53)47-19-7-3-8-20-47/h3-23,25-29,31-35,37-46,49,51,54,72H,24,30,36H2,1-2H3
InChIKeyXAIUNTMBZTWOGW-UHFFFAOYSA-N
MW949.29 g/mol
LogP19.10
Rot. Bonds8

About 3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol

3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol (PubChem CID 143048691) has the molecular formula C70H57FS and a molecular weight of 949.29 g/mol. Its IUPAC name is 3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol.

Molecular Properties

Compound Name3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol
PubChem CID143048691
Molecular FormulaC70H57FS
Molecular Weight949.29 g/mol
Exact Mass948.42
IUPAC Name3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol
SMILESCC1(F)C=CC=CC(c2c3cc(C4C=CC=CC4)ccc3c(C3C=CC(c4ccccc4)=CC3)c3c(C4=CC(C)(S)C=CC=C4)c4cc(-c5ccccc5)ccc4c(C4=CCC(c5ccccc5)C=C4)c23)=C1
InChIInChI=1S/C70H57FS/c1-69(71)41-17-15-27-57(45-69)65-61-43-55(49-23-11-5-12-24-49)37-39-59(61)64(54-35-31-52(32-36-54)48-21-9-4-10-22-48)68-66(58-28-16-18-42-70(2,72)46-58)62-44-56(50-25-13-6-14-26-50)38-40-60(62)63(67(65)68)53-33-29-51(30-34-53)47-19-7-3-8-20-47/h3-23,25-29,31-35,37-46,49,51,54,72H,24,30,36H2,1-2H3
InChIKeyXAIUNTMBZTWOGW-UHFFFAOYSA-N
XLogP19.10
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.29
LogP ≤ 519.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol?
The IUPAC name of 3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol (CID 143048691) is 3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol.
What is the SMILES notation for 3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol?
The canonical SMILES for 3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol is CC1(F)C=CC=CC(c2c3cc(C4C=CC=CC4)ccc3c(C3C=CC(c4ccccc4)=CC3)c3c(C4=CC(C)(S)C=CC=C4)c4cc(-c5ccccc5)ccc4c(C4=CCC(c5ccccc5)C=C4)c23)=C1.
What is the InChIKey of 3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol?
The InChIKey is XAIUNTMBZTWOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H57FS/c1-69(71)41-17-15-27-57(45-69)65-61-43-55(49-23-11-5-12-24-49)37-39-59(61)64(54-35-31-52(32-36-54)48-21-9-4-10-22-48)68-66(58-28-16-18-42-70(2,72)46-58)62-44-56(50-25-13-6-14-26-50)38-40-60(62)63(67(65)68)53-33-29-51(30-34-53)47-19-7-3-8-20-47/h3-23,25-29,31-35,37-46,49,51,54,72H,24,30,36H2,1-2H3.
What are the key properties of 3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol?
3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol has a molecular weight of 949.29 g/mol, XLogP of 19.10, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-cyclohexa-2,4-dien-1-yl-11-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)-3-phenyl-12-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylcyclohexa-2,4-dien-1-yl)tetracen-5-yl]-1-methylcyclohepta-2,4,6-triene-1-thiol is sourced from PubChem (CID 143048691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).