1-(4-butoxyphenyl)sulfanyl-5-[(2E,5Z)-7-[4-(4-methylcyclohexyl)phenyl]octa-2,5,7-trien-3-yl]sulfanylanthracene-9,10-dione

C45H46O3S2 — CID 142211752

IUPAC1-(4-butoxyphenyl)sulfanyl-5-[(2E,5Z)-7-[4-(4-methylcyclohexyl)phenyl]octa-2,5,7-trien-3-yl]sulfanylanthracene-9,10-dione
SMILESC=C(/C=C\C/C(=C\C)Sc1cccc2c1C(=O)c1cccc(Sc3ccc(OCCCC)cc3)c1C2=O)c1ccc(C2CCC(C)CC2)cc1
InChIInChI=1S/C45H46O3S2/c1-5-7-29-48-35-25-27-37(28-26-35)50-41-16-10-14-39-43(41)45(47)38-13-9-15-40(42(38)44(39)46)49-36(6-2)12-8-11-31(4)32-21-23-34(24-22-32)33-19-17-30(3)18-20-33/h6,8-11,13-16,21-28,30,33H,4-5,7,12,17-20,29H2,1-3H3/b11-8-,36-6+
InChIKeyCVBIMUQURUYVQF-FGDFFWCMSA-N
MW698.99 g/mol
LogP12.74
Rot. Bonds13

About 1-(4-butoxyphenyl)sulfanyl-5-[(2E,5Z)-7-[4-(4-methylcyclohexyl)phenyl]octa-2,5,7-trien-3-yl]sulfanylanthracene-9,10-dione

1-(4-butoxyphenyl)sulfanyl-5-[(2E,5Z)-7-[4-(4-methylcyclohexyl)phenyl]octa-2,5,7-trien-3-yl]sulfanylanthracene-9,10-dione (PubChem CID 142211752) has the molecular formula C45H46O3S2 and a molecular weight of 698.99 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)sulfanyl-5-[(2E,5Z)-7-[4-(4-methylcyclohexyl)phenyl]octa-2,5,7-trien-3-yl]sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(4-butoxyphenyl)sulfanyl-5-[(2E,5Z)-7-[4-(4-methylcyclohexyl)phenyl]octa-2,5,7-trien-3-yl]sulfanylanthracene-9,10-dione
PubChem CID142211752
Molecular FormulaC45H46O3S2
Molecular Weight698.99 g/mol
Exact Mass698.29
IUPAC Name1-(4-butoxyphenyl)sulfanyl-5-[(2E,5Z)-7-[4-(4-methylcyclohexyl)phenyl]octa-2,5,7-trien-3-yl]sulfanylanthracene-9,10-dione
SMILESC=C(/C=C\C/C(=C\C)Sc1cccc2c1C(=O)c1cccc(Sc3ccc(OCCCC)cc3)c1C2=O)c1ccc(C2CCC(C)CC2)cc1
InChIInChI=1S/C45H46O3S2/c1-5-7-29-48-35-25-27-37(28-26-35)50-41-16-10-14-39-43(41)45(47)38-13-9-15-40(42(38)44(39)46)49-36(6-2)12-8-11-31(4)32-21-23-34(24-22-32)33-19-17-30(3)18-20-33/h6,8-11,13-16,21-28,30,33H,4-5,7,12,17-20,29H2,1-3H3/b11-8-,36-6+
InChIKeyCVBIMUQURUYVQF-FGDFFWCMSA-N
XLogP12.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.99
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-butoxyphenyl)sulfanyl-5-[(2E,5Z)-7-[4-(4-methylcyclohexyl)phenyl]octa-2,5,7-trien-3-yl]sulfanylanthracene-9,10-dione 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

5-(4-Methoxyphenyl)sulfanylnaphthalene-1,4-dione
CID 139193424
9,10-Anthracenedione, 1,5-bis[[(4-methoxyphenyl)methyl]thio]-
CID 11049516
2-(4-Methoxyphenyl)sulfanyl-7-(4-methylpentyl)naphthalene-1,4-dione
CID 73352236
1,4-Naphthalenedione, 2,3-bis[(4-methoxyphenyl)thio]-
CID 11532151
1-(4-Fluorophenyl)-4-(4-methoxyphenyl)thioxanthen-9-one
CID 101570370
3-Ethoxy-7-methoxy-1-(3-methylphenyl)sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
CID 53803382
1-(4-Tert-butylphenyl)sulfanyl-5-[3-(trifluoromethoxy)phenyl]sulfanylanthracene-9,10-dione
CID 54238587
[2,6-Difluoro-4-[4-[5-(4-hexylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]phenyl] butanoate
CID 57654725
1-[4-[2-Fluoro-4-(4-octylcyclohexyl)phenyl]phenyl]sulfanyl-5-(4-methoxyphenyl)sulfanylanthracene-9,10-dione
CID 58969639
1-[4-[4-[4-(4-Ethoxyphenyl)cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
CID 59690932
1-[4-[4-[4-[4-(Oxiran-2-yl)phenyl]cyclohexyl]phenyl]phenoxy]-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
CID 89282157
3-[10-[(4-Methoxyphenyl)sulfanylmethyl]anthracen-9-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one
CID 117954640

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)sulfanyl-5-[(2E,5Z)-7-[4-(4-methylcyclohexyl)phenyl]octa-2,5,7-trien-3-yl]sulfanylanthracene-9,10-dione?
The IUPAC name of 1-(4-butoxyphenyl)sulfanyl-5-[(2E,5Z)-7-[4-(4-methylcyclohexyl)phenyl]octa-2,5,7-trien-3-yl]sulfanylanthracene-9,10-dione (CID 142211752) is 1-(4-butoxyphenyl)sulfanyl-5-[(2E,5Z)-7-[4-(4-methylcyclohexyl)phenyl]octa-2,5,7-trien-3-yl]sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-(4-butoxyphenyl)sulfanyl-5-[(2E,5Z)-7-[4-(4-methylcyclohexyl)phenyl]octa-2,5,7-trien-3-yl]sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-(4-butoxyphenyl)sulfanyl-5-[(2E,5Z)-7-[4-(4-methylcyclohexyl)phenyl]octa-2,5,7-trien-3-yl]sulfanylanthracene-9,10-dione is C=C(/C=C\C/C(=C\C)Sc1cccc2c1C(=O)c1cccc(Sc3ccc(OCCCC)cc3)c1C2=O)c1ccc(C2CCC(C)CC2)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)sulfanyl-5-[(2E,5Z)-7-[4-(4-methylcyclohexyl)phenyl]octa-2,5,7-trien-3-yl]sulfanylanthracene-9,10-dione?
The InChIKey is CVBIMUQURUYVQF-FGDFFWCMSA-N. The full InChI is InChI=1S/C45H46O3S2/c1-5-7-29-48-35-25-27-37(28-26-35)50-41-16-10-14-39-43(41)45(47)38-13-9-15-40(42(38)44(39)46)49-36(6-2)12-8-11-31(4)32-21-23-34(24-22-32)33-19-17-30(3)18-20-33/h6,8-11,13-16,21-28,30,33H,4-5,7,12,17-20,29H2,1-3H3/b11-8-,36-6+.
What are the key properties of 1-(4-butoxyphenyl)sulfanyl-5-[(2E,5Z)-7-[4-(4-methylcyclohexyl)phenyl]octa-2,5,7-trien-3-yl]sulfanylanthracene-9,10-dione?
1-(4-butoxyphenyl)sulfanyl-5-[(2E,5Z)-7-[4-(4-methylcyclohexyl)phenyl]octa-2,5,7-trien-3-yl]sulfanylanthracene-9,10-dione has a molecular weight of 698.99 g/mol, XLogP of 12.74, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)sulfanyl-5-[(2E,5Z)-7-[4-(4-methylcyclohexyl)phenyl]octa-2,5,7-trien-3-yl]sulfanylanthracene-9,10-dione is sourced from PubChem (CID 142211752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).