3-[[4-[[2-[3-[3,3-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium-3-yl]methyl]phenyl]methyl]-2-[3-[3-[(4-chloro-2-nitrophenyl)methyl]-3-[(4-chloro-3-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium

C92H72Cl4N12O16+2 — CID 76584515

About 3-[[4-[[2-[3-[3,3-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium-3-yl]methyl]phenyl]methyl]-2-[3-[3-[(4-chloro-2-nitrophenyl)methyl]-3-[(4-chloro-3-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium

3-[[4-[[2-[3-[3,3-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium-3-yl]methyl]phenyl]methyl]-2-[3-[3-[(4-chloro-2-nitrophenyl)methyl]-3-[(4-chloro-3-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium (PubChem CID 76584515) has the molecular formula C92H72Cl4N12O16+2 and a molecular weight of 1743.47 g/mol. Its IUPAC name is 3-[[4-[[2-[3-[3,3-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium-3-yl]methyl]phenyl]methyl]-2-[3-[3-[(4-chloro-2-nitrophenyl)methyl]-3-[(4-chloro-3-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium.

Molecular Properties

• Compound Name: 3-[[4-[[2-[3-[3,3-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium-3-yl]methyl]phenyl]methyl]-2-[3-[3-[(4-chloro-2-nitrophenyl)methyl]-3-[(4-chloro-3-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium
• PubChem CID: 76584515
• Molecular Formula: C92H72Cl4N12O16+2
• Molecular Weight: 1743.47 g/mol
• Exact Mass: 1740.39
• IUPAC Name: 3-[[4-[[2-[3-[3,3-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium-3-yl]methyl]phenyl]methyl]-2-[3-[3-[(4-chloro-2-nitrophenyl)methyl]-3-[(4-chloro-3-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium
• SMILES: CN1C(=CC=CC2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(Cc2ccc(CC3(Cc4ccc([N+](=O)[O-])cc4)C(C=CC=C4N(C)c5ccccc5C4(Cc4ccc(Cl)cc4[N+](=O)[O-])Cc4ccc(Cl)cc4[N+](=O)[O-])=[N+](C)c4ccc([N+](=O)[O-])cc43)cc2)Cc2ccc([N+](=O)[O-])cc2)C(Cc2ccc(Cl)c([N+](=O)[O-])c2)(Cc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc21
• InChI: InChI=1S/C92H72Cl4N12O16/c1-97-77-13-7-5-11-72(77)91(53-61-27-40-76(96)84(43-61)108(123)124,54-62-28-31-65(93)44-81(62)105(117)118)87(97)17-9-15-85-89(51-59-23-34-68(35-24-59)101(109)110,74-47-70(103(113)114)38-41-79(74)99(85)3)49-57-19-21-58(22-20-57)50-90(52-60-25-36-69(37-26-60)102(111)112)75-48-71(104(115)116)39-42-80(75)100(4)86(90)16-10-18-88-92(73-12-6-8-14-78(73)98(88)2,55-63-29-32-66(94)45-82(63)106(119)120)56-64-30-33-67(95)46-83(64)107(121)122/h5-48H,49-56H2,1-4H3/q+2
• InChIKey: WPAWRBPOMPHORT-UHFFFAOYSA-N
• XLogP: 21.10
• TPSA: 357.62 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.47
LogP ≤ 5	21.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-[3-[3,3-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium-3-yl]methyl]phenyl]methyl]-2-[3-[3-[(4-chloro-2-nitrophenyl)methyl]-3-[(4-chloro-3-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium?

The IUPAC name of 3-[[4-[[2-[3-[3,3-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium-3-yl]methyl]phenyl]methyl]-2-[3-[3-[(4-chloro-2-nitrophenyl)methyl]-3-[(4-chloro-3-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium (CID 76584515) is 3-[[4-[[2-[3-[3,3-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium-3-yl]methyl]phenyl]methyl]-2-[3-[3-[(4-chloro-2-nitrophenyl)methyl]-3-[(4-chloro-3-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium.

What is the SMILES notation for 3-[[4-[[2-[3-[3,3-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium-3-yl]methyl]phenyl]methyl]-2-[3-[3-[(4-chloro-2-nitrophenyl)methyl]-3-[(4-chloro-3-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium?

The canonical SMILES for 3-[[4-[[2-[3-[3,3-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium-3-yl]methyl]phenyl]methyl]-2-[3-[3-[(4-chloro-2-nitrophenyl)methyl]-3-[(4-chloro-3-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium is CN1C(=CC=CC2=[N+](C)c3ccc([N+](=O)[O-])cc3C2(Cc2ccc(CC3(Cc4ccc([N+](=O)[O-])cc4)C(C=CC=C4N(C)c5ccccc5C4(Cc4ccc(Cl)cc4[N+](=O)[O-])Cc4ccc(Cl)cc4[N+](=O)[O-])=[N+](C)c4ccc([N+](=O)[O-])cc43)cc2)Cc2ccc([N+](=O)[O-])cc2)C(Cc2ccc(Cl)c([N+](=O)[O-])c2)(Cc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc21.

What is the InChIKey of 3-[[4-[[2-[3-[3,3-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium-3-yl]methyl]phenyl]methyl]-2-[3-[3-[(4-chloro-2-nitrophenyl)methyl]-3-[(4-chloro-3-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium?

The InChIKey is WPAWRBPOMPHORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H72Cl4N12O16/c1-97-77-13-7-5-11-72(77)91(53-61-27-40-76(96)84(43-61)108(123)124,54-62-28-31-65(93)44-81(62)105(117)118)87(97)17-9-15-85-89(51-59-23-34-68(35-24-59)101(109)110,74-47-70(103(113)114)38-41-79(74)99(85)3)49-57-19-21-58(22-20-57)50-90(52-60-25-36-69(37-26-60)102(111)112)75-48-71(104(115)116)39-42-80(75)100(4)86(90)16-10-18-88-92(73-12-6-8-14-78(73)98(88)2,55-63-29-32-66(94)45-82(63)106(119)120)56-64-30-33-67(95)46-83(64)107(121)122/h5-48H,49-56H2,1-4H3/q+2.

What are the key properties of 3-[[4-[[2-[3-[3,3-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium-3-yl]methyl]phenyl]methyl]-2-[3-[3-[(4-chloro-2-nitrophenyl)methyl]-3-[(4-chloro-3-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium?

3-[[4-[[2-[3-[3,3-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium-3-yl]methyl]phenyl]methyl]-2-[3-[3-[(4-chloro-2-nitrophenyl)methyl]-3-[(4-chloro-3-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium has a molecular weight of 1743.47 g/mol, XLogP of 21.10, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[2-[3-[3,3-bis[(4-chloro-2-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium-3-yl]methyl]phenyl]methyl]-2-[3-[3-[(4-chloro-2-nitrophenyl)methyl]-3-[(4-chloro-3-nitrophenyl)methyl]-1-methylindol-2-ylidene]prop-1-enyl]-1-methyl-5-nitro-3-[(4-nitrophenyl)methyl]indol-1-ium is sourced from PubChem (CID 76584515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).