(4E)-4-[3-benzamido-6-bis(4-methylphenyl)azaniumylidenenaphthalen-2-ylidene]-2-[3-benzamido-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate

C210H158N10O20 — CID 167554394

About (4E)-4-[3-benzamido-6-bis(4-methylphenyl)azaniumylidenenaphthalen-2-ylidene]-2-[3-benzamido-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate

(4E)-4-[3-benzamido-6-bis(4-methylphenyl)azaniumylidenenaphthalen-2-ylidene]-2-[3-benzamido-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate (PubChem CID 167554394) has the molecular formula C210H158N10O20 and a molecular weight of 3141.62 g/mol. Its IUPAC name is (4E)-4-[3-benzamido-6-bis(4-methylphenyl)azaniumylidenenaphthalen-2-ylidene]-2-[3-benzamido-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: (4E)-4-[3-benzamido-6-bis(4-methylphenyl)azaniumylidenenaphthalen-2-ylidene]-2-[3-benzamido-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate
• PubChem CID: 167554394
• Molecular Formula: C210H158N10O20
• Molecular Weight: 3141.62 g/mol
• Exact Mass: 3139.17
• IUPAC Name: (4E)-4-[3-benzamido-6-bis(4-methylphenyl)azaniumylidenenaphthalen-2-ylidene]-2-[3-benzamido-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2cc(O)c(C3=C([O-])C(=C4C(O)=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4O)C3=O)c(O)c2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3=C([O-])/C(=C4/C=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4O)C3=O)c(O)c2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc3cc(C4=C([O-])/C(=c5/cc6c(cc5NC(=O)c5ccccc5)=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C6)C4=O)c(NC(=O)c4ccccc4)cc3c2)cc1.O=C1C(=C2C(O)=CC(=[N+](c3ccc4ccccc4c3)c3ccc4ccccc4c3)C=C2O)C([O-])=C1c1c(O)cc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)cc1O
• InChI: InChI=1S/C66H50N4O4.C56H36N2O6.C44H36N2O6.C44H36N2O4/c1-41-15-25-51(26-16-41)69(52-27-17-42(2)18-28-52)55-33-23-47-37-57(59(39-49(47)35-55)67-65(73)45-11-7-5-8-12-45)61-63(71)62(64(61)72)58-38-48-24-34-56(36-50(48)40-60(58)68-66(74)46-13-9-6-10-14-46)70(53-29-19-43(3)20-30-53)54-31-21-44(4)22-32-54;59-47-29-45(57(41-21-17-33-9-1-5-13-37(33)25-41)42-22-18-34-10-2-6-14-38(34)26-42)30-48(60)51(47)53-55(63)54(56(53)64)52-49(61)31-46(32-50(52)62)58(43-23-19-35-11-3-7-15-39(35)27-43)44-24-20-36-12-4-8-16-40(36)28-44;1-25-5-13-29(14-6-25)45(30-15-7-26(2)8-16-30)33-21-35(47)39(36(48)22-33)41-43(51)42(44(41)52)40-37(49)23-34(24-38(40)50)46(31-17-9-27(3)10-18-31)32-19-11-28(4)12-20-32;1-27-5-13-31(14-6-27)45(32-15-7-28(2)8-16-32)35-21-23-37(39(47)25-35)41-43(49)42(44(41)50)38-24-22-36(26-40(38)48)46(33-17-9-29(3)10-18-33)34-19-11-30(4)12-20-34/h5-40H,1-4H3,(H2,67,68,71,72,73,74);1-32H,(H4,59,60,61,62,63,64);5-24H,1-4H3,(H4,47,48,49,50,51,52);5-26H,1-4H3,(H2,47,48,49,50)
• InChIKey: CUZQMHVUVBFUEQ-UHFFFAOYSA-N
• XLogP: 42.00
• TPSA: 446.02 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 240
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3141.62
LogP ≤ 5	42.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[3-benzamido-6-bis(4-methylphenyl)azaniumylidenenaphthalen-2-ylidene]-2-[3-benzamido-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate?

The IUPAC name of (4E)-4-[3-benzamido-6-bis(4-methylphenyl)azaniumylidenenaphthalen-2-ylidene]-2-[3-benzamido-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate (CID 167554394) is (4E)-4-[3-benzamido-6-bis(4-methylphenyl)azaniumylidenenaphthalen-2-ylidene]-2-[3-benzamido-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate.

What is the SMILES notation for (4E)-4-[3-benzamido-6-bis(4-methylphenyl)azaniumylidenenaphthalen-2-ylidene]-2-[3-benzamido-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate?

The canonical SMILES for (4E)-4-[3-benzamido-6-bis(4-methylphenyl)azaniumylidenenaphthalen-2-ylidene]-2-[3-benzamido-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate is Cc1ccc(N(c2ccc(C)cc2)c2cc(O)c(C3=C([O-])C(=C4C(O)=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4O)C3=O)c(O)c2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(C3=C([O-])/C(=C4/C=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C4O)C3=O)c(O)c2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc3cc(C4=C([O-])/C(=c5/cc6c(cc5NC(=O)c5ccccc5)=CC(=[N+](c5ccc(C)cc5)c5ccc(C)cc5)C=C6)C4=O)c(NC(=O)c4ccccc4)cc3c2)cc1.O=C1C(=C2C(O)=CC(=[N+](c3ccc4ccccc4c3)c3ccc4ccccc4c3)C=C2O)C([O-])=C1c1c(O)cc(N(c2ccc3ccccc3c2)c2ccc3ccccc3c2)cc1O.

What is the InChIKey of (4E)-4-[3-benzamido-6-bis(4-methylphenyl)azaniumylidenenaphthalen-2-ylidene]-2-[3-benzamido-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate?

The InChIKey is CUZQMHVUVBFUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N4O4.C56H36N2O6.C44H36N2O6.C44H36N2O4/c1-41-15-25-51(26-16-41)69(52-27-17-42(2)18-28-52)55-33-23-47-37-57(59(39-49(47)35-55)67-65(73)45-11-7-5-8-12-45)61-63(71)62(64(61)72)58-38-48-24-34-56(36-50(48)40-60(58)68-66(74)46-13-9-6-10-14-46)70(53-29-19-43(3)20-30-53)54-31-21-44(4)22-32-54;59-47-29-45(57(41-21-17-33-9-1-5-13-37(33)25-41)42-22-18-34-10-2-6-14-38(34)26-42)30-48(60)51(47)53-55(63)54(56(53)64)52-49(61)31-46(32-50(52)62)58(43-23-19-35-11-3-7-15-39(35)27-43)44-24-20-36-12-4-8-16-40(36)28-44;1-25-5-13-29(14-6-25)45(30-15-7-26(2)8-16-30)33-21-35(47)39(36(48)22-33)41-43(51)42(44(41)52)40-37(49)23-34(24-38(40)50)46(31-17-9-27(3)10-18-31)32-19-11-28(4)12-20-32;1-27-5-13-31(14-6-27)45(32-15-7-28(2)8-16-32)35-21-23-37(39(47)25-35)41-43(49)42(44(41)50)38-24-22-36(26-40(38)48)46(33-17-9-29(3)10-18-33)34-19-11-30(4)12-20-34/h5-40H,1-4H3,(H2,67,68,71,72,73,74);1-32H,(H4,59,60,61,62,63,64);5-24H,1-4H3,(H4,47,48,49,50,51,52);5-26H,1-4H3,(H2,47,48,49,50).

What are the key properties of (4E)-4-[3-benzamido-6-bis(4-methylphenyl)azaniumylidenenaphthalen-2-ylidene]-2-[3-benzamido-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate?

(4E)-4-[3-benzamido-6-bis(4-methylphenyl)azaniumylidenenaphthalen-2-ylidene]-2-[3-benzamido-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate has a molecular weight of 3141.62 g/mol, XLogP of 42.00, 28 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[3-benzamido-6-bis(4-methylphenyl)azaniumylidenenaphthalen-2-ylidene]-2-[3-benzamido-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-3-oxocyclobuten-1-olate;4-[4-bis(4-methylphenyl)azaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene]-2-[2,6-dihydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-hydroxycyclohexa-2,5-dien-1-ylidene]-2-[2-hydroxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;2-[4-(dinaphthalen-2-ylamino)-2,6-dihydroxyphenyl]-4-(4-dinaphthalen-2-ylazaniumylidene-2,6-dihydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobuten-1-olate is sourced from PubChem (CID 167554394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).