4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile

C67H77N3O7 — CID 172539122

IUPAC4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile
SMILESCCCCC1CCC(c2ccc(Oc3cc(Nc4ccc(C#N)cc4)c4c(c3O)C(=O)c3c(Nc5ccc(OCC(CC)CCCC)cc5)cc(Oc5ccc(C6CCC(CCCC)CC6)cc5)c(O)c3C4=O)cc2)CC1
InChIInChI=1S/C67H77N3O7/c1-5-9-12-43(8-4)42-75-53-37-31-52(32-38-53)70-57-40-59(77-55-35-27-50(28-36-55)48-23-17-45(18-24-48)14-11-7-3)65(72)63-61(57)67(74)62-60(66(63)73)56(69-51-29-19-46(41-68)20-30-51)39-58(64(62)71)76-54-33-25-49(26-34-54)47-21-15-44(16-22-47)13-10-6-2/h19-20,25-40,43-45,47-48,69-72H,5-18,21-24,42H2,1-4H3
InChIKeyVZIMMQHBHZGQBX-UHFFFAOYSA-N
MW1036.37 g/mol
LogP18.34
Rot. Bonds23

About 4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile

4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile (PubChem CID 172539122) has the molecular formula C67H77N3O7 and a molecular weight of 1036.37 g/mol. Its IUPAC name is 4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile
PubChem CID172539122
Molecular FormulaC67H77N3O7
Molecular Weight1036.37 g/mol
Exact Mass1035.58
IUPAC Name4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile
SMILESCCCCC1CCC(c2ccc(Oc3cc(Nc4ccc(C#N)cc4)c4c(c3O)C(=O)c3c(Nc5ccc(OCC(CC)CCCC)cc5)cc(Oc5ccc(C6CCC(CCCC)CC6)cc5)c(O)c3C4=O)cc2)CC1
InChIInChI=1S/C67H77N3O7/c1-5-9-12-43(8-4)42-75-53-37-31-52(32-38-53)70-57-40-59(77-55-35-27-50(28-36-55)48-23-17-45(18-24-48)14-11-7-3)65(72)63-61(57)67(74)62-60(66(63)73)56(69-51-29-19-46(41-68)20-30-51)39-58(64(62)71)76-54-33-25-49(26-34-54)47-21-15-44(16-22-47)13-10-6-2/h19-20,25-40,43-45,47-48,69-72H,5-18,21-24,42H2,1-4H3
InChIKeyVZIMMQHBHZGQBX-UHFFFAOYSA-N
XLogP18.34
TPSA150.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.37
LogP ≤ 518.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione
CID 172539125
4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(2-methylanilino)anthracene-9,10-dione
CID 172539118
2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione
CID 172539133
4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione
CID 170778624
[4-[[5-(4-butylanilino)-3,7-bis[4-(4-butylcyclohexyl)phenoxy]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]phenyl] 4-butylbenzoate
CID 176786543
4-[4-[4-(2-ethylhexoxy)phenyl]cyclohexyl]benzonitrile
CID 21318431
(4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate
CID 176786544
4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione
CID 172539135
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile
CID 70529932

Frequently Asked Questions

What is the IUPAC name of 4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile?
The IUPAC name of 4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile (CID 172539122) is 4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile?
The canonical SMILES for 4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile is CCCCC1CCC(c2ccc(Oc3cc(Nc4ccc(C#N)cc4)c4c(c3O)C(=O)c3c(Nc5ccc(OCC(CC)CCCC)cc5)cc(Oc5ccc(C6CCC(CCCC)CC6)cc5)c(O)c3C4=O)cc2)CC1.
What is the InChIKey of 4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile?
The InChIKey is VZIMMQHBHZGQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H77N3O7/c1-5-9-12-43(8-4)42-75-53-37-31-52(32-38-53)70-57-40-59(77-55-35-27-50(28-36-55)48-23-17-45(18-24-48)14-11-7-3)65(72)63-61(57)67(74)62-60(66(63)73)56(69-51-29-19-46(41-68)20-30-51)39-58(64(62)71)76-54-33-25-49(26-34-54)47-21-15-44(16-22-47)13-10-6-2/h19-20,25-40,43-45,47-48,69-72H,5-18,21-24,42H2,1-4H3.
What are the key properties of 4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile?
4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile has a molecular weight of 1036.37 g/mol, XLogP of 18.34, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,7-bis[4-(4-butylcyclohexyl)phenoxy]-5-[4-(2-ethylhexoxy)anilino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]benzonitrile is sourced from PubChem (CID 172539122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).