2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione

C47H48O2S2 — CID 58612679

IUPAC2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
SMILESCCCCCC1CCC(c2ccc(-c3ccc(Sc4ccc5c(c4)C(=O)c4ccc(Sc6ccc(C(C)(C)C)cc6)cc4C5=O)cc3)cc2)CC1
InChIInChI=1S/C47H48O2S2/c1-5-6-7-8-31-9-11-32(12-10-31)33-13-15-34(16-14-33)35-17-21-37(22-18-35)50-39-25-27-41-43(29-39)45(48)42-28-26-40(30-44(42)46(41)49)51-38-23-19-36(20-24-38)47(2,3)4/h13-32H,5-12H2,1-4H3
InChIKeyKZJVKFXJUVISPF-UHFFFAOYSA-N
MW709.03 g/mol
LogP13.58
Rot. Bonds10

About 2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione

2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione (PubChem CID 58612679) has the molecular formula C47H48O2S2 and a molecular weight of 709.03 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
PubChem CID58612679
Molecular FormulaC47H48O2S2
Molecular Weight709.03 g/mol
Exact Mass708.31
IUPAC Name2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
SMILESCCCCCC1CCC(c2ccc(-c3ccc(Sc4ccc5c(c4)C(=O)c4ccc(Sc6ccc(C(C)(C)C)cc6)cc4C5=O)cc3)cc2)CC1
InChIInChI=1S/C47H48O2S2/c1-5-6-7-8-31-9-11-32(12-10-31)33-13-15-34(16-14-33)35-17-21-37(22-18-35)50-39-25-27-41-43(29-39)45(48)42-28-26-40(30-44(42)46(41)49)51-38-23-19-36(20-24-38)47(2,3)4/h13-32H,5-12H2,1-4H3
InChIKeyKZJVKFXJUVISPF-UHFFFAOYSA-N
XLogP13.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.03
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[(4-tert-butylphenyl)sulfanyl]-5-(4-methylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione;1,5-bis(4-methylanilino)-4-(4-methylphenyl)sulfanyl-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione;1,4,5-tris[(4-methylphenyl)sulfanyl]-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 162128416
1,4-bis(4-tert-butylanilino)-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 59690980
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione
CID 58960649
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
1-(1,1,2,2,2-pentafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539154
1-(4-octylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoroethyl)phenyl]benzene
CID 23188504
1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20539041
4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
CID 139457537
1-ethyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 20654382

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
The IUPAC name of 2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione (CID 58612679) is 2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione is CCCCCC1CCC(c2ccc(-c3ccc(Sc4ccc5c(c4)C(=O)c4ccc(Sc6ccc(C(C)(C)C)cc6)cc4C5=O)cc3)cc2)CC1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
The InChIKey is KZJVKFXJUVISPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48O2S2/c1-5-6-7-8-31-9-11-32(12-10-31)33-13-15-34(16-14-33)35-17-21-37(22-18-35)50-39-25-27-41-43(29-39)45(48)42-28-26-40(30-44(42)46(41)49)51-38-23-19-36(20-24-38)47(2,3)4/h13-32H,5-12H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione?
2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione has a molecular weight of 709.03 g/mol, XLogP of 13.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione is sourced from PubChem (CID 58612679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).