4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione

C63H69F3N2O6 — CID 172539135

About 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione

4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione (PubChem CID 172539135) has the molecular formula C63H69F3N2O6 and a molecular weight of 1007.25 g/mol. Its IUPAC name is 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione
• PubChem CID: 172539135
• Molecular Formula: C63H69F3N2O6
• Molecular Weight: 1007.25 g/mol
• Exact Mass: 1006.51
• IUPAC Name: 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione
• SMILES: CCCCc1ccc(Nc2cc(Oc3ccc(C4CCC(CCCC)CC4)cc3)c(O)c3c2C(=O)c2c(O)c(Oc4ccc(C5CCC(CCCC)CC5)cc4)cc(Nc4cccc(C(F)(F)F)c4)c2C3=O)cc1
• InChI: InChI=1S/C63H69F3N2O6/c1-4-7-11-39-16-22-42(23-17-39)44-26-32-49(33-27-44)73-53-37-51(67-47-30-20-41(21-31-47)13-9-6-3)55-57(59(53)69)62(72)56-52(68-48-15-10-14-46(36-48)63(64,65)66)38-54(60(70)58(56)61(55)71)74-50-34-28-45(29-35-50)43-24-18-40(19-25-43)12-8-5-2/h10,14-15,20-21,26-40,42-43,67-70H,4-9,11-13,16-19,22-25H2,1-3H3
• InChIKey: ZVGXKSACWHJYFH-UHFFFAOYSA-N
• XLogP: 18.23
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.25
LogP ≤ 5	18.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione?

The IUPAC name of 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione (CID 172539135) is 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione.

What is the SMILES notation for 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione?

The canonical SMILES for 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione is CCCCc1ccc(Nc2cc(Oc3ccc(C4CCC(CCCC)CC4)cc3)c(O)c3c2C(=O)c2c(O)c(Oc4ccc(C5CCC(CCCC)CC5)cc4)cc(Nc4cccc(C(F)(F)F)c4)c2C3=O)cc1.

What is the InChIKey of 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione?

The InChIKey is ZVGXKSACWHJYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H69F3N2O6/c1-4-7-11-39-16-22-42(23-17-39)44-26-32-49(33-27-44)73-53-37-51(67-47-30-20-41(21-31-47)13-9-6-3)55-57(59(53)69)62(72)56-52(68-48-15-10-14-46(36-48)63(64,65)66)38-54(60(70)58(56)61(55)71)74-50-34-28-45(29-35-50)43-24-18-40(19-25-43)12-8-5-2/h10,14-15,20-21,26-40,42-43,67-70H,4-9,11-13,16-19,22-25H2,1-3H3.

What are the key properties of 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione?

4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione has a molecular weight of 1007.25 g/mol, XLogP of 18.23, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-[3-(trifluoromethyl)anilino]anthracene-9,10-dione is sourced from PubChem (CID 172539135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).