1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione

C100H126N2O4S2 — CID 59342766

IUPAC1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione
SMILESCCCCCC1CCC(COc2c(C)cc(-c3ccc(Sc4ccc(Sc5ccc(-c6cc(C)c(OCC7CCC(CCCCC)CC7)c(C)c6)cc5)c5c4C(=O)c4c(Nc6ccc(C7CCC(CCCCC)CC7)cc6)ccc(Nc6ccc(C7CCC(CCCCC)CC7)cc6)c4C5=O)cc3)cc2C)CC1
InChIInChI=1S/C100H126N2O4S2/c1-9-13-17-21-71-25-29-75(30-26-71)65-105-99-67(5)61-83(62-68(99)6)81-45-53-87(54-46-81)107-91-59-60-92(108-88-55-47-82(48-56-88)84-63-69(7)100(70(8)64-84)106-66-76-31-27-72(28-32-76)22-18-14-10-2)96-95(91)97(103)93-89(101-85-49-41-79(42-50-85)77-37-33-73(34-38-77)23-19-15-11-3)57-58-90(94(93)98(96)104)102-86-51-43-80(44-52-86)78-39-35-74(36-40-78)24-20-16-12-4/h41-64,71-78,101-102H,9-40,65-66H2,1-8H3
InChIKeyPNPBBEVACAWNTM-UHFFFAOYSA-N
MW1484.25 g/mol
LogP30.06
Rot. Bonds34

About 1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione

1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione (PubChem CID 59342766) has the molecular formula C100H126N2O4S2 and a molecular weight of 1484.25 g/mol. Its IUPAC name is 1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione
PubChem CID59342766
Molecular FormulaC100H126N2O4S2
Molecular Weight1484.25 g/mol
Exact Mass1482.92
IUPAC Name1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione
SMILESCCCCCC1CCC(COc2c(C)cc(-c3ccc(Sc4ccc(Sc5ccc(-c6cc(C)c(OCC7CCC(CCCCC)CC7)c(C)c6)cc5)c5c4C(=O)c4c(Nc6ccc(C7CCC(CCCCC)CC7)cc6)ccc(Nc6ccc(C7CCC(CCCCC)CC7)cc6)c4C5=O)cc3)cc2C)CC1
InChIInChI=1S/C100H126N2O4S2/c1-9-13-17-21-71-25-29-75(30-26-71)65-105-99-67(5)61-83(62-68(99)6)81-45-53-87(54-46-81)107-91-59-60-92(108-88-55-47-82(48-56-88)84-63-69(7)100(70(8)64-84)106-66-76-31-27-72(28-32-76)22-18-14-10-2)96-95(91)97(103)93-89(101-85-49-41-79(42-50-85)77-37-33-73(34-38-77)23-19-15-11-3)57-58-90(94(93)98(96)104)102-86-51-43-80(44-52-86)78-39-35-74(36-40-78)24-20-16-12-4/h41-64,71-78,101-102H,9-40,65-66H2,1-8H3
InChIKeyPNPBBEVACAWNTM-UHFFFAOYSA-N
XLogP30.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001484.25
LogP ≤ 530.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione with MolForge

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Related Compounds

1,4-dianilino-5,8-bis[[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanyl]anthracene-9,10-dione
CID 58960649
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-[3,5-dimethyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanyl-8-[3,5-dimethyl-4-[(4-propylcyclohexyl)methoxy]anilino]-5-[3,5-dimethyl-4-[(4-propylcyclohexyl)oxymethyl]anilino]-4-[4-[3-methyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 59476692
1-[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]sulfanyl-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]sulfanyl-5,8-bis[(4-methylphenyl)sulfanyl]anthracene-9,10-dione
CID 142211755
1-amino-5-anilino-8-[4-[4-(4-pentylcyclohexyl)phenyl]phenoxy]-4-propylsulfanylanthracene-9,10-dione
CID 59222153
1-(4-butoxy-3,5-dimethylanilino)-5-[3,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]anilino]anthracene-9,10-dione
CID 59342729
2-(4-tert-butylphenyl)sulfanyl-6-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 58612679
1-(4-methylphenyl)sulfanyl-5-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]sulfanylanthracene-9,10-dione
CID 142211743
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione?
The IUPAC name of 1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione (CID 59342766) is 1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione.
What is the SMILES notation for 1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione?
The canonical SMILES for 1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione is CCCCCC1CCC(COc2c(C)cc(-c3ccc(Sc4ccc(Sc5ccc(-c6cc(C)c(OCC7CCC(CCCCC)CC7)c(C)c6)cc5)c5c4C(=O)c4c(Nc6ccc(C7CCC(CCCCC)CC7)cc6)ccc(Nc6ccc(C7CCC(CCCCC)CC7)cc6)c4C5=O)cc3)cc2C)CC1.
What is the InChIKey of 1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione?
The InChIKey is PNPBBEVACAWNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H126N2O4S2/c1-9-13-17-21-71-25-29-75(30-26-71)65-105-99-67(5)61-83(62-68(99)6)81-45-53-87(54-46-81)107-91-59-60-92(108-88-55-47-82(48-56-88)84-63-69(7)100(70(8)64-84)106-66-76-31-27-72(28-32-76)22-18-14-10-2)96-95(91)97(103)93-89(101-85-49-41-79(42-50-85)77-37-33-73(34-38-77)23-19-15-11-3)57-58-90(94(93)98(96)104)102-86-51-43-80(44-52-86)78-39-35-74(36-40-78)24-20-16-12-4/h41-64,71-78,101-102H,9-40,65-66H2,1-8H3.
What are the key properties of 1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione?
1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione has a molecular weight of 1484.25 g/mol, XLogP of 30.06, 34 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[[4-[3,5-dimethyl-4-[(4-pentylcyclohexyl)methoxy]phenyl]phenyl]sulfanyl]-5,8-bis[4-(4-pentylcyclohexyl)anilino]anthracene-9,10-dione is sourced from PubChem (CID 59342766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).