2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]

C82H76Br2N6O4+2 — CID 76584430

About 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]

2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium] (PubChem CID 76584430) has the molecular formula C82H76Br2N6O4+2 and a molecular weight of 1369.36 g/mol. Its IUPAC name is 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium].

Molecular Properties

• Compound Name: 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]
• PubChem CID: 76584430
• Molecular Formula: C82H76Br2N6O4+2
• Molecular Weight: 1369.36 g/mol
• Exact Mass: 1366.43
• IUPAC Name: 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]
• SMILES: C[N+]1=C(C=CC=C2N(Cc3ccc(CN4C(=CC=CC5=[N+](C)c6cc(Br)c([N+](=O)[O-])cc6C56CCCCC6)C(C)(Cc5ccccc5)c5c4ccc4ccccc54)cc3)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C2(CCCCC2)c2cc([N+](=O)[O-])c(Br)cc21
• InChI: InChI=1S/C82H76Br2N6O4/c1-79(51-55-23-9-5-10-24-55)73(31-21-33-75-81(43-17-7-18-44-81)63-47-71(89(91)92)65(83)49-69(63)85(75)3)87(67-41-39-59-27-13-15-29-61(59)77(67)79)53-57-35-37-58(38-36-57)54-88-68-42-40-60-28-14-16-30-62(60)78(68)80(2,52-56-25-11-6-12-26-56)74(88)32-22-34-76-82(45-19-8-20-46-82)64-48-72(90(93)94)66(84)50-70(64)86(76)4/h5-6,9-16,21-42,47-50H,7-8,17-20,43-46,51-54H2,1-4H3/q+2
• InChIKey: PJNUZVWSWPHKKW-UHFFFAOYSA-N
• XLogP: 20.52
• TPSA: 98.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1369.36
LogP ≤ 5	20.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]?

The IUPAC name of 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium] (CID 76584430) is 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium].

What is the SMILES notation for 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]?

The canonical SMILES for 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium] is C[N+]1=C(C=CC=C2N(Cc3ccc(CN4C(=CC=CC5=[N+](C)c6cc(Br)c([N+](=O)[O-])cc6C56CCCCC6)C(C)(Cc5ccccc5)c5c4ccc4ccccc54)cc3)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C2(CCCCC2)c2cc([N+](=O)[O-])c(Br)cc21.

What is the InChIKey of 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]?

The InChIKey is PJNUZVWSWPHKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H76Br2N6O4/c1-79(51-55-23-9-5-10-24-55)73(31-21-33-75-81(43-17-7-18-44-81)63-47-71(89(91)92)65(83)49-69(63)85(75)3)87(67-41-39-59-27-13-15-29-61(59)77(67)79)53-57-35-37-58(38-36-57)54-88-68-42-40-60-28-14-16-30-62(60)78(68)80(2,52-56-25-11-6-12-26-56)74(88)32-22-34-76-82(45-19-8-20-46-82)64-48-72(90(93)94)66(84)50-70(64)86(76)4/h5-6,9-16,21-42,47-50H,7-8,17-20,43-46,51-54H2,1-4H3/q+2.

What are the key properties of 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]?

2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium] has a molecular weight of 1369.36 g/mol, XLogP of 20.52, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[3-[1-benzyl-3-[[4-[[1-benzyl-2-[3-(6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium]-2'-yl)prop-2-enylidene]-1-methylbenzo[e]indol-3-yl]methyl]phenyl]methyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]-6'-bromo-1'-methyl-5'-nitrospiro[cyclohexane-1,3'-indol-1-ium] is sourced from PubChem (CID 76584430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).