4-[4-bis(4-methylphenyl)azaniumylidene-2-(3-ethylheptanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;3-ethyl-N-[5-[3-[6-(3-ethylheptanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]heptanamide;2-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one

C160H192B2N12O12 — CID 158042629

About 4-[4-bis(4-methylphenyl)azaniumylidene-2-(3-ethylheptanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;3-ethyl-N-[5-[3-[6-(3-ethylheptanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]heptanamide;2-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one

4-[4-bis(4-methylphenyl)azaniumylidene-2-(3-ethylheptanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;3-ethyl-N-[5-[3-[6-(3-ethylheptanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]heptanamide;2-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one (PubChem CID 158042629) has the molecular formula C160H192B2N12O12 and a molecular weight of 2496.99 g/mol. Its IUPAC name is 4-[4-bis(4-methylphenyl)azaniumylidene-2-(3-ethylheptanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;3-ethyl-N-[5-[3-[6-(3-ethylheptanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]heptanamide;2-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 4-[4-bis(4-methylphenyl)azaniumylidene-2-(3-ethylheptanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;3-ethyl-N-[5-[3-[6-(3-ethylheptanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]heptanamide;2-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one
• PubChem CID: 158042629
• Molecular Formula: C160H192B2N12O12
• Molecular Weight: 2496.99 g/mol
• Exact Mass: 2495.50
• IUPAC Name: 4-[4-bis(4-methylphenyl)azaniumylidene-2-(3-ethylheptanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;3-ethyl-N-[5-[3-[6-(3-ethylheptanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]heptanamide;2-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one
• SMILES: CCCCC(CC)CC(=O)/N=C1\C=C2C(=CC1=C1C(=O)C(c3cc4c(cc3NC(=O)CC(CC)CCCC)N(C)C(C)C4(C)C)=C1O)C(C)(C)C(C)N2C.CCCCC(CC)CC(=O)NC1=CC(=[N+](c2ccc(C)cc2)c2ccc(C)cc2)C=CC1=C1C(=O)C(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2NC(=O)CC(CC)CCCC)=C1[O-].CCCCC(CC)COc1ccc(B2N=c3c(=C4C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(OCC(CC)CCCC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1
• InChI: InChI=1S/C62H70N4O4.C52H56B2N4O4.C46H66N4O4/c1-9-13-15-45(11-3)37-57(67)63-55-39-51(65(47-25-17-41(5)18-26-47)48-27-19-42(6)20-28-48)33-35-53(55)59-61(69)60(62(59)70)54-36-34-52(40-56(54)64-58(68)38-46(12-4)16-14-10-2)66(49-29-21-43(7)22-30-49)50-31-23-44(8)24-32-50;1-5-9-13-33(7-3)31-61-39-25-21-37(22-26-39)53-55-43-17-11-15-35-19-29-41(49(57-53)45(35)43)47-51(59)48(52(47)60)42-30-20-36-16-12-18-44-46(36)50(42)58-54(56-44)38-23-27-40(28-24-38)62-32-34(8-4)14-10-6-2;1-13-17-19-29(15-3)21-39(51)47-35-25-37-33(45(7,8)27(5)49(37)11)23-31(35)41-43(53)42(44(41)54)32-24-34-38(50(12)28(6)46(34,9)10)26-36(32)48-40(52)22-30(16-4)20-18-14-2/h17-36,39-40,45-46H,9-16,37-38H2,1-8H3,(H2,63,64,67,68,69,70);11-12,15-30,33-34,55-57,59H,5-10,13-14,31-32H2,1-4H3;23-30,53H,13-22H2,1-12H3,(H,47,51)/b;;42-32?,48-36+
• InChIKey: NETXKCZREKOINI-OOGJKLFJSA-N
• XLogP: 33.85
• TPSA: 311.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 51
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2496.99
LogP ≤ 5	33.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 4-[4-bis(4-methylphenyl)azaniumylidene-2-(3-ethylheptanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;3-ethyl-N-[5-[3-[6-(3-ethylheptanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]heptanamide;2-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of 4-[4-bis(4-methylphenyl)azaniumylidene-2-(3-ethylheptanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;3-ethyl-N-[5-[3-[6-(3-ethylheptanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]heptanamide;2-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one (CID 158042629) is 4-[4-bis(4-methylphenyl)azaniumylidene-2-(3-ethylheptanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;3-ethyl-N-[5-[3-[6-(3-ethylheptanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]heptanamide;2-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one.

What is the SMILES notation for 4-[4-bis(4-methylphenyl)azaniumylidene-2-(3-ethylheptanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;3-ethyl-N-[5-[3-[6-(3-ethylheptanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]heptanamide;2-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one?

The canonical SMILES for 4-[4-bis(4-methylphenyl)azaniumylidene-2-(3-ethylheptanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;3-ethyl-N-[5-[3-[6-(3-ethylheptanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]heptanamide;2-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one is CCCCC(CC)CC(=O)/N=C1\C=C2C(=CC1=C1C(=O)C(c3cc4c(cc3NC(=O)CC(CC)CCCC)N(C)C(C)C4(C)C)=C1O)C(C)(C)C(C)N2C.CCCCC(CC)CC(=O)NC1=CC(=[N+](c2ccc(C)cc2)c2ccc(C)cc2)C=CC1=C1C(=O)C(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2NC(=O)CC(CC)CCCC)=C1[O-].CCCCC(CC)COc1ccc(B2N=c3c(=C4C(=O)C(c5ccc6cccc7c6c5NB(c5ccc(OCC(CC)CCCC)cc5)N7)=C4O)ccc4cccc(c34)N2)cc1.

What is the InChIKey of 4-[4-bis(4-methylphenyl)azaniumylidene-2-(3-ethylheptanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;3-ethyl-N-[5-[3-[6-(3-ethylheptanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]heptanamide;2-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one?

The InChIKey is NETXKCZREKOINI-OOGJKLFJSA-N. The full InChI is InChI=1S/C62H70N4O4.C52H56B2N4O4.C46H66N4O4/c1-9-13-15-45(11-3)37-57(67)63-55-39-51(65(47-25-17-41(5)18-26-47)48-27-19-42(6)20-28-48)33-35-53(55)59-61(69)60(62(59)70)54-36-34-52(40-56(54)64-58(68)38-46(12-4)16-14-10-2)66(49-29-21-43(7)22-30-49)50-31-23-44(8)24-32-50;1-5-9-13-33(7-3)31-61-39-25-21-37(22-26-39)53-55-43-17-11-15-35-19-29-41(49(57-53)45(35)43)47-51(59)48(52(47)60)42-30-20-36-16-12-18-44-46(36)50(42)58-54(56-44)38-23-27-40(28-24-38)62-32-34(8-4)14-10-6-2;1-13-17-19-29(15-3)21-39(51)47-35-25-37-33(45(7,8)27(5)49(37)11)23-31(35)41-43(53)42(44(41)54)32-24-34-38(50(12)28(6)46(34,9)10)26-36(32)48-40(52)22-30(16-4)20-18-14-2/h17-36,39-40,45-46H,9-16,37-38H2,1-8H3,(H2,63,64,67,68,69,70);11-12,15-30,33-34,55-57,59H,5-10,13-14,31-32H2,1-4H3;23-30,53H,13-22H2,1-12H3,(H,47,51)/b;;42-32?,48-36+.

What are the key properties of 4-[4-bis(4-methylphenyl)azaniumylidene-2-(3-ethylheptanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;3-ethyl-N-[5-[3-[6-(3-ethylheptanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]heptanamide;2-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one?

4-[4-bis(4-methylphenyl)azaniumylidene-2-(3-ethylheptanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;3-ethyl-N-[5-[3-[6-(3-ethylheptanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]heptanamide;2-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 2496.99 g/mol, XLogP of 33.85, 51 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-bis(4-methylphenyl)azaniumylidene-2-(3-ethylheptanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-oxocyclobuten-1-olate;3-ethyl-N-[5-[3-[6-(3-ethylheptanoylimino)-1,2,3,3-tetramethyl-2H-indol-5-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-1,2,3,3-tetramethyl-2H-indol-6-yl]heptanamide;2-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl]-4-[3-[4-(2-ethylhexoxy)phenyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 158042629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).