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

C63H72N2O6 — CID 172539118

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

4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(2-methylanilino)anthracene-9,10-dione (PubChem CID 172539118) has the molecular formula C63H72N2O6 and a molecular weight of 953.28 g/mol. Its IUPAC name is 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(2-methylanilino)anthracene-9,10-dione.

Molecular Properties

• Compound Name: 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(2-methylanilino)anthracene-9,10-dione
• PubChem CID: 172539118
• Molecular Formula: C63H72N2O6
• Molecular Weight: 953.28 g/mol
• Exact Mass: 952.54
• IUPAC Name: 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(2-methylanilino)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(Nc4ccccc4C)c2C3=O)cc1
• InChI: InChI=1S/C63H72N2O6/c1-5-8-14-41-18-24-44(25-19-41)46-28-34-49(35-29-46)70-54-38-52(64-48-32-22-43(23-33-48)16-10-7-3)56-58(60(54)66)63(69)57-53(65-51-17-12-11-13-40(51)4)39-55(61(67)59(57)62(56)68)71-50-36-30-47(31-37-50)45-26-20-42(21-27-45)15-9-6-2/h11-13,17,22-23,28-39,41-42,44-45,64-67H,5-10,14-16,18-21,24-27H2,1-4H3
• InChIKey: ALWFGNCECHXJIK-UHFFFAOYSA-N
• XLogP: 17.52
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.28
LogP ≤ 5	17.52
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-(2-methylanilino)anthracene-9,10-dione?

The IUPAC name of 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(2-methylanilino)anthracene-9,10-dione (CID 172539118) is 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(2-methylanilino)anthracene-9,10-dione.

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

The canonical SMILES for 4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(2-methylanilino)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(Nc4ccccc4C)c2C3=O)cc1.

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

The InChIKey is ALWFGNCECHXJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H72N2O6/c1-5-8-14-41-18-24-44(25-19-41)46-28-34-49(35-29-46)70-54-38-52(64-48-32-22-43(23-33-48)16-10-7-3)56-58(60(54)66)63(69)57-53(65-51-17-12-11-13-40(51)4)39-55(61(67)59(57)62(56)68)71-50-36-30-47(31-37-50)45-26-20-42(21-27-45)15-9-6-2/h11-13,17,22-23,28-39,41-42,44-45,64-67H,5-10,14-16,18-21,24-27H2,1-4H3.

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

4-(4-butylanilino)-2,6-bis[4-(4-butylcyclohexyl)phenoxy]-1,5-dihydroxy-8-(2-methylanilino)anthracene-9,10-dione has a molecular weight of 953.28 g/mol, XLogP of 17.52, 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-(2-methylanilino)anthracene-9,10-dione is sourced from PubChem (CID 172539118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).