1,4-bis[(4-octylphenyl)methyl]benzene;(4Z)-4-[(5-bromo-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;methane;3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate

C129H158Br2N6O4 — CID 158207708

About 1,4-bis[(4-octylphenyl)methyl]benzene;(4Z)-4-[(5-bromo-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;methane;3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate

1,4-bis[(4-octylphenyl)methyl]benzene;(4Z)-4-[(5-bromo-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;methane;3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate (PubChem CID 158207708) has the molecular formula C129H158Br2N6O4 and a molecular weight of 2016.53 g/mol. Its IUPAC name is 1,4-bis[(4-octylphenyl)methyl]benzene;(4Z)-4-[(5-bromo-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;methane;3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate.

Molecular Properties

• Compound Name: 1,4-bis[(4-octylphenyl)methyl]benzene;(4Z)-4-[(5-bromo-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;methane;3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate
• PubChem CID: 158207708
• Molecular Formula: C129H158Br2N6O4
• Molecular Weight: 2016.53 g/mol
• Exact Mass: 2013.07
• IUPAC Name: 1,4-bis[(4-octylphenyl)methyl]benzene;(4Z)-4-[(5-bromo-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;methane;3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate
• SMILES: C.CCCCCCCCc1ccc(Cc2ccc(Cc3ccc(CCCCCCCC)cc3)cc2)cc1.CCCCCCCCc1ccc(N(C)c2ccc(N(c3ccc(CCCCCCCC)cc3)c3ccc4c(c3)C(C)(C)/C(=C\C3=C([O-])C(=CC5=[N+](C)c6ccc(C)cc6C5(C)C)C3=O)N4C)cc2)cc1.CN1/C(=C/C2=C([O-])/C(=C/C3=[N+](C)c4ccc(Br)cc4C3(C)C)C2=O)C(C)(C)c2cc(Br)ccc21
• InChI: InChI=1S/C64H78N4O2.C36H50.C28H26Br2N2O2.CH4/c1-11-13-15-17-19-21-23-46-26-30-48(31-27-46)65(8)49-34-36-51(37-35-49)68(50-32-28-47(29-33-50)24-22-20-18-16-14-12-2)52-38-40-58-56(42-52)64(6,7)60(67(58)10)44-54-61(69)53(62(54)70)43-59-63(4,5)55-41-45(3)25-39-57(55)66(59)9;1-3-5-7-9-11-13-15-31-17-21-33(22-18-31)29-35-25-27-36(28-26-35)30-34-23-19-32(20-24-34)16-14-12-10-8-6-4-2;1-27(2)19-11-15(29)7-9-21(19)31(5)23(27)13-17-25(33)18(26(17)34)14-24-28(3,4)20-12-16(30)8-10-22(20)32(24)6;/h25-44H,11-24H2,1-10H3;17-28H,3-16,29-30H2,1-2H3;7-14H,1-6H3;1H4
• InChIKey: GBRRFDQRESVILM-UHFFFAOYSA-N
• XLogP: 32.44
• TPSA: 99.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2016.53
LogP ≤ 5	32.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 1,4-bis[(4-octylphenyl)methyl]benzene;(4Z)-4-[(5-bromo-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;methane;3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate?

The IUPAC name of 1,4-bis[(4-octylphenyl)methyl]benzene;(4Z)-4-[(5-bromo-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;methane;3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate (CID 158207708) is 1,4-bis[(4-octylphenyl)methyl]benzene;(4Z)-4-[(5-bromo-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;methane;3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate.

What is the SMILES notation for 1,4-bis[(4-octylphenyl)methyl]benzene;(4Z)-4-[(5-bromo-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;methane;3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate?

The canonical SMILES for 1,4-bis[(4-octylphenyl)methyl]benzene;(4Z)-4-[(5-bromo-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;methane;3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate is C.CCCCCCCCc1ccc(Cc2ccc(Cc3ccc(CCCCCCCC)cc3)cc2)cc1.CCCCCCCCc1ccc(N(C)c2ccc(N(c3ccc(CCCCCCCC)cc3)c3ccc4c(c3)C(C)(C)/C(=C\C3=C([O-])C(=CC5=[N+](C)c6ccc(C)cc6C5(C)C)C3=O)N4C)cc2)cc1.CN1/C(=C/C2=C([O-])/C(=C/C3=[N+](C)c4ccc(Br)cc4C3(C)C)C2=O)C(C)(C)c2cc(Br)ccc21.

What is the InChIKey of 1,4-bis[(4-octylphenyl)methyl]benzene;(4Z)-4-[(5-bromo-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;methane;3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate?

The InChIKey is GBRRFDQRESVILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H78N4O2.C36H50.C28H26Br2N2O2.CH4/c1-11-13-15-17-19-21-23-46-26-30-48(31-27-46)65(8)49-34-36-51(37-35-49)68(50-32-28-47(29-33-50)24-22-20-18-16-14-12-2)52-38-40-58-56(42-52)64(6,7)60(67(58)10)44-54-61(69)53(62(54)70)43-59-63(4,5)55-41-45(3)25-39-57(55)66(59)9;1-3-5-7-9-11-13-15-31-17-21-33(22-18-31)29-35-25-27-36(28-26-35)30-34-23-19-32(20-24-34)16-14-12-10-8-6-4-2;1-27(2)19-11-15(29)7-9-21(19)31(5)23(27)13-17-25(33)18(26(17)34)14-24-28(3,4)20-12-16(30)8-10-22(20)32(24)6;/h25-44H,11-24H2,1-10H3;17-28H,3-16,29-30H2,1-2H3;7-14H,1-6H3;1H4.

What are the key properties of 1,4-bis[(4-octylphenyl)methyl]benzene;(4Z)-4-[(5-bromo-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;methane;3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate?

1,4-bis[(4-octylphenyl)methyl]benzene;(4Z)-4-[(5-bromo-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;methane;3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate has a molecular weight of 2016.53 g/mol, XLogP of 32.44, 41 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis[(4-octylphenyl)methyl]benzene;(4Z)-4-[(5-bromo-1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1,3,3-trimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate;methane;3-oxo-4-[(1,3,3,5-tetramethylindol-1-ium-2-yl)methylidene]-2-[(E)-[1,3,3-trimethyl-5-(N-[4-(N-methyl-4-octylanilino)phenyl]-4-octylanilino)indol-2-ylidene]methyl]cyclobuten-1-olate is sourced from PubChem (CID 158207708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).