4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione

C63H69N3O7 — CID 172539125

IUPAC4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione
SMILES[C-]#[N+]c1ccc(Nc2cc(Oc3ccc(C4CCC(CCCC)CC4)cc3)c(O)c3c2C(=O)c2c(O)c(Oc4ccc(C5CCC(CCCC)CC5)cc4)cc(Nc4ccc(OCCCC)cc4)c2C3=O)cc1
InChIInChI=1S/C63H69N3O7/c1-5-8-11-40-13-17-42(18-14-40)44-21-31-50(32-22-44)72-54-38-52(65-47-27-25-46(64-4)26-28-47)56-58(60(54)67)63(70)57-53(66-48-29-35-49(36-30-48)71-37-10-7-3)39-55(61(68)59(57)62(56)69)73-51-33-23-45(24-34-51)43-19-15-41(16-20-43)12-9-6-2/h21-36,38-43,65-68H,5-20,37H2,1-3H3
InChIKeyLGBNDSCJZWOPPQ-UHFFFAOYSA-N
MW980.26 g/mol
LogP17.60
Rot. Bonds20

About 4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione

4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione (PubChem CID 172539125) has the molecular formula C63H69N3O7 and a molecular weight of 980.26 g/mol. Its IUPAC name is 4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione
PubChem CID172539125
Molecular FormulaC63H69N3O7
Molecular Weight980.26 g/mol
Exact Mass979.51
IUPAC Name4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione
SMILES[C-]#[N+]c1ccc(Nc2cc(Oc3ccc(C4CCC(CCCC)CC4)cc3)c(O)c3c2C(=O)c2c(O)c(Oc4ccc(C5CCC(CCCC)CC5)cc4)cc(Nc4ccc(OCCCC)cc4)c2C3=O)cc1
InChIInChI=1S/C63H69N3O7/c1-5-8-11-40-13-17-42(18-14-40)44-21-31-50(32-22-44)72-54-38-52(65-47-27-25-46(64-4)26-28-47)56-58(60(54)67)63(70)57-53(66-48-29-35-49(36-30-48)71-37-10-7-3)39-55(61(68)59(57)62(56)69)73-51-33-23-45(24-34-51)43-19-15-41(16-20-43)12-9-6-2/h21-36,38-43,65-68H,5-20,37H2,1-3H3
InChIKeyLGBNDSCJZWOPPQ-UHFFFAOYSA-N
XLogP17.60
TPSA130.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.26
LogP ≤ 517.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[4-(4-butylcyclohexyl)phenoxy]-4-(4-fluoroanilino)-8-(4-heptylanilino)-1,5-dihydroxyanthracene-9,10-dione
CID 172539133
4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(2-methylanilino)anthracene-9,10-dione
CID 172539118
4-amino-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-8-(4-hexylanilino)-1,5-dihydroxyanthracene-9,10-dione
CID 170778624
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-[[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-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
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione?
The IUPAC name of 4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione (CID 172539125) is 4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione.
What is the SMILES notation for 4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione?
The canonical SMILES for 4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione is [C-]#[N+]c1ccc(Nc2cc(Oc3ccc(C4CCC(CCCC)CC4)cc3)c(O)c3c2C(=O)c2c(O)c(Oc4ccc(C5CCC(CCCC)CC5)cc4)cc(Nc4ccc(OCCCC)cc4)c2C3=O)cc1.
What is the InChIKey of 4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione?
The InChIKey is LGBNDSCJZWOPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H69N3O7/c1-5-8-11-40-13-17-42(18-14-40)44-21-31-50(32-22-44)72-54-38-52(65-47-27-25-46(64-4)26-28-47)56-58(60(54)67)63(70)57-53(66-48-29-35-49(36-30-48)71-37-10-7-3)39-55(61(68)59(57)62(56)69)73-51-33-23-45(24-34-51)43-19-15-41(16-20-43)12-9-6-2/h21-36,38-43,65-68H,5-20,37H2,1-3H3.
What are the key properties of 4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione?
4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione has a molecular weight of 980.26 g/mol, XLogP of 17.60, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxyanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(4-isocyanoanilino)anthracene-9,10-dione is sourced from PubChem (CID 172539125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).