(4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate

C75H92N2O8 — CID 176786544

IUPAC(4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate
SMILESCCCCCC1CCC(c2ccc(Oc3cc(Nc4ccc(CCCC)cc4)c4c(c3O)C(=O)c3c(Nc5ccc(C(=O)OC6CCC(CCCC)CC6)cc5)cc(Oc5ccc(C6CCC(CCCCC)CC6)cc5)c(O)c3C4=O)cc2)CC1
InChIInChI=1S/C75H92N2O8/c1-5-9-13-17-51-19-27-53(28-20-51)55-33-43-60(44-34-55)83-65-47-63(76-58-37-23-49(24-38-58)15-11-7-3)67-69(71(65)78)74(81)68-64(77-59-39-31-57(32-40-59)75(82)85-62-41-25-50(26-42-62)16-12-8-4)48-66(72(79)70(68)73(67)80)84-61-45-35-56(36-46-61)54-29-21-52(22-30-54)18-14-10-6-2/h23-24,31-40,43-48,50-54,62,76-79H,5-22,25-30,41-42H2,1-4H3
InChIKeyUYTWAOIMFWWLEQ-UHFFFAOYSA-N
MW1149.57 g/mol
LogP20.90
Rot. Bonds26

About (4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate

(4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate (PubChem CID 176786544) has the molecular formula C75H92N2O8 and a molecular weight of 1149.57 g/mol. Its IUPAC name is (4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate.

Molecular Properties

Compound Name(4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate
PubChem CID176786544
Molecular FormulaC75H92N2O8
Molecular Weight1149.57 g/mol
Exact Mass1148.69
IUPAC Name(4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate
SMILESCCCCCC1CCC(c2ccc(Oc3cc(Nc4ccc(CCCC)cc4)c4c(c3O)C(=O)c3c(Nc5ccc(C(=O)OC6CCC(CCCC)CC6)cc5)cc(Oc5ccc(C6CCC(CCCCC)CC6)cc5)c(O)c3C4=O)cc2)CC1
InChIInChI=1S/C75H92N2O8/c1-5-9-13-17-51-19-27-53(28-20-51)55-33-43-60(44-34-55)83-65-47-63(76-58-37-23-49(24-38-58)15-11-7-3)67-69(71(65)78)74(81)68-64(77-59-39-31-57(32-40-59)75(82)85-62-41-25-50(26-42-62)16-12-8-4)48-66(72(79)70(68)73(67)80)84-61-45-35-56(36-46-61)54-29-21-52(22-30-54)18-14-10-6-2/h23-24,31-40,43-48,50-54,62,76-79H,5-22,25-30,41-42H2,1-4H3
InChIKeyUYTWAOIMFWWLEQ-UHFFFAOYSA-N
XLogP20.90
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.57
LogP ≤ 520.90
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate with MolForge

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Related Compounds

[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
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-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(2-methylanilino)anthracene-9,10-dione
CID 172539118
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-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione
CID 172539125
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
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-butylcyclohexyl) 1-amino-4-(4-octylanilino)-9,10-dioxoanthracene-2-carboxylate
CID 14149643
4-anilino-8-(4-chloroanilino)-2,6-bis(4-decylphenoxy)-1,5-dihydroxyanthracene-9,10-dione
CID 172547669
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888

Frequently Asked Questions

What is the IUPAC name of (4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate?
The IUPAC name of (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) is (4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate.
What is the SMILES notation for (4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate?
The canonical SMILES for (4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate is CCCCCC1CCC(c2ccc(Oc3cc(Nc4ccc(CCCC)cc4)c4c(c3O)C(=O)c3c(Nc5ccc(C(=O)OC6CCC(CCCC)CC6)cc5)cc(Oc5ccc(C6CCC(CCCCC)CC6)cc5)c(O)c3C4=O)cc2)CC1.
What is the InChIKey of (4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate?
The InChIKey is UYTWAOIMFWWLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H92N2O8/c1-5-9-13-17-51-19-27-53(28-20-51)55-33-43-60(44-34-55)83-65-47-63(76-58-37-23-49(24-38-58)15-11-7-3)67-69(71(65)78)74(81)68-64(77-59-39-31-57(32-40-59)75(82)85-62-41-25-50(26-42-62)16-12-8-4)48-66(72(79)70(68)73(67)80)84-61-45-35-56(36-46-61)54-29-21-52(22-30-54)18-14-10-6-2/h23-24,31-40,43-48,50-54,62,76-79H,5-22,25-30,41-42H2,1-4H3.
What are the key properties of (4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate?
(4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate has a molecular weight of 1149.57 g/mol, XLogP of 20.90, 26 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylcyclohexyl) 4-[[5-(4-butylanilino)-4,8-dihydroxy-9,10-dioxo-3,7-bis[4-(4-pentylcyclohexyl)phenoxy]anthracen-1-yl]amino]benzoate is sourced from PubChem (CID 176786544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).