3-cyclohexyl-5-[10-[10-(4,5-diphenylthiophen-2-yl)anthracen-9-yl]-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-yl]-2-phenylthiophene

C60H52S2 — CID 89126130

IUPAC3-cyclohexyl-5-[10-[10-(4,5-diphenylthiophen-2-yl)anthracen-9-yl]-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-yl]-2-phenylthiophene
SMILESc1ccc(-c2cc(-c3c4ccccc4c(C4c5ccccc5C(c5cc(C6CCCCC6)c(-c6ccccc6)s5)C5CCCCC45)c4ccccc34)sc2-c2ccccc2)cc1
InChIInChI=1S/C60H52S2/c1-5-21-39(22-6-1)51-37-53(61-59(51)41-25-9-3-10-26-41)55-43-29-13-17-33-47(43)57(48-34-18-14-30-44(48)55)58-49-35-19-15-31-45(49)56(46-32-16-20-36-50(46)58)54-38-52(40-23-7-2-8-24-40)60(62-54)42-27-11-4-12-28-42/h1,3-6,9-15,17-19,21-22,25-31,33-35,37-38,40,46,50,56,58H,2,7-8,16,20,23-24,32,36H2
InChIKeyALPHTXHEFZFXMJ-UHFFFAOYSA-N
MW837.21 g/mol
LogP17.92
Rot. Bonds7

About 3-cyclohexyl-5-[10-[10-(4,5-diphenylthiophen-2-yl)anthracen-9-yl]-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-yl]-2-phenylthiophene

3-cyclohexyl-5-[10-[10-(4,5-diphenylthiophen-2-yl)anthracen-9-yl]-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-yl]-2-phenylthiophene (PubChem CID 89126130) has the molecular formula C60H52S2 and a molecular weight of 837.21 g/mol. Its IUPAC name is 3-cyclohexyl-5-[10-[10-(4,5-diphenylthiophen-2-yl)anthracen-9-yl]-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-yl]-2-phenylthiophene.

Molecular Properties

Compound Name3-cyclohexyl-5-[10-[10-(4,5-diphenylthiophen-2-yl)anthracen-9-yl]-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-yl]-2-phenylthiophene
PubChem CID89126130
Molecular FormulaC60H52S2
Molecular Weight837.21 g/mol
Exact Mass836.35
IUPAC Name3-cyclohexyl-5-[10-[10-(4,5-diphenylthiophen-2-yl)anthracen-9-yl]-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-yl]-2-phenylthiophene
SMILESc1ccc(-c2cc(-c3c4ccccc4c(C4c5ccccc5C(c5cc(C6CCCCC6)c(-c6ccccc6)s5)C5CCCCC45)c4ccccc34)sc2-c2ccccc2)cc1
InChIInChI=1S/C60H52S2/c1-5-21-39(22-6-1)51-37-53(61-59(51)41-25-9-3-10-26-41)55-43-29-13-17-33-47(43)57(48-34-18-14-30-44(48)55)58-49-35-19-15-31-45(49)56(46-32-16-20-36-50(46)58)54-38-52(40-23-7-2-8-24-40)60(62-54)42-27-11-4-12-28-42/h1,3-6,9-15,17-19,21-22,25-31,33-35,37-38,40,46,50,56,58H,2,7-8,16,20,23-24,32,36H2
InChIKeyALPHTXHEFZFXMJ-UHFFFAOYSA-N
XLogP17.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.21
LogP ≤ 517.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[10-[10-(4,5-diphenylthiophen-2-yl)anthracen-9-yl]-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-yl]-2-phenylthiophene?
The IUPAC name of 3-cyclohexyl-5-[10-[10-(4,5-diphenylthiophen-2-yl)anthracen-9-yl]-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-yl]-2-phenylthiophene (CID 89126130) is 3-cyclohexyl-5-[10-[10-(4,5-diphenylthiophen-2-yl)anthracen-9-yl]-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-yl]-2-phenylthiophene.
What is the SMILES notation for 3-cyclohexyl-5-[10-[10-(4,5-diphenylthiophen-2-yl)anthracen-9-yl]-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-yl]-2-phenylthiophene?
The canonical SMILES for 3-cyclohexyl-5-[10-[10-(4,5-diphenylthiophen-2-yl)anthracen-9-yl]-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-yl]-2-phenylthiophene is c1ccc(-c2cc(-c3c4ccccc4c(C4c5ccccc5C(c5cc(C6CCCCC6)c(-c6ccccc6)s5)C5CCCCC45)c4ccccc34)sc2-c2ccccc2)cc1.
What is the InChIKey of 3-cyclohexyl-5-[10-[10-(4,5-diphenylthiophen-2-yl)anthracen-9-yl]-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-yl]-2-phenylthiophene?
The InChIKey is ALPHTXHEFZFXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52S2/c1-5-21-39(22-6-1)51-37-53(61-59(51)41-25-9-3-10-26-41)55-43-29-13-17-33-47(43)57(48-34-18-14-30-44(48)55)58-49-35-19-15-31-45(49)56(46-32-16-20-36-50(46)58)54-38-52(40-23-7-2-8-24-40)60(62-54)42-27-11-4-12-28-42/h1,3-6,9-15,17-19,21-22,25-31,33-35,37-38,40,46,50,56,58H,2,7-8,16,20,23-24,32,36H2.
What are the key properties of 3-cyclohexyl-5-[10-[10-(4,5-diphenylthiophen-2-yl)anthracen-9-yl]-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-yl]-2-phenylthiophene?
3-cyclohexyl-5-[10-[10-(4,5-diphenylthiophen-2-yl)anthracen-9-yl]-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-yl]-2-phenylthiophene has a molecular weight of 837.21 g/mol, XLogP of 17.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[10-[10-(4,5-diphenylthiophen-2-yl)anthracen-9-yl]-1,2,3,4,4a,9,9a,10-octahydroanthracen-9-yl]-2-phenylthiophene is sourced from PubChem (CID 89126130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).