4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide

C98H80I6N16O2 — CID 45266211

IUPAC4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5ccc(C(=O)NCc6ccc(CNC(=O)c7ccc(-c8c9nc(c(-c%10cc[n+](C)cc%10)c%10ccc([nH]%10)c(-c%10cc[n+](C)cc%10)c%10nc(c(-c%11cc[n+](C)cc%11)c%11ccc8[nH]%11)C=C%10)C=C9)cc7)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C98H76N16O2.6HI/c1-109-47-35-65(36-48-109)91-77-23-19-73(101-77)89(74-20-24-78(102-74)92(66-37-49-110(2)50-38-66)82-28-32-86(106-82)95(85-31-27-81(91)105-85)69-43-55-113(5)56-44-69)63-11-15-71(16-12-63)97(115)99-59-61-7-9-62(10-8-61)60-100-98(116)72-17-13-64(14-18-72)90-75-21-25-79(103-75)93(67-39-51-111(3)52-40-67)83-29-33-87(107-83)96(70-45-57-114(6)58-46-70)88-34-30-84(108-88)94(80-26-22-76(90)104-80)68-41-53-112(4)54-42-68;;;;;;/h7-58H,59-60H2,1-6H3,(H2-2,99,100,101,102,103,104,105,106,107,108,115,116);6*1H/q+2;;;;;;/p-2/b89-73-,89-74-,90-75-,90-76-,91-77-,91-81-,92-78-,92-82-,93-79-,93-83-,94-80-,94-84-,95-85-,95-86-,96-87-,96-88-;;;;;;
InChIKeyDAPUALXSOUKCGM-WVDRIAAHSA-L
MW2275.25 g/mol
LogP-2.21
Rot. Bonds14

About 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide

4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide (PubChem CID 45266211) has the molecular formula C98H80I6N16O2 and a molecular weight of 2275.25 g/mol. Its IUPAC name is 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide.

Molecular Properties

Compound Name4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide
PubChem CID45266211
Molecular FormulaC98H80I6N16O2
Molecular Weight2275.25 g/mol
Exact Mass2274.09
IUPAC Name4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5ccc(C(=O)NCc6ccc(CNC(=O)c7ccc(-c8c9nc(c(-c%10cc[n+](C)cc%10)c%10ccc([nH]%10)c(-c%10cc[n+](C)cc%10)c%10nc(c(-c%11cc[n+](C)cc%11)c%11ccc8[nH]%11)C=C%10)C=C9)cc7)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-].[I-].[I-].[I-]
InChIInChI=1S/C98H76N16O2.6HI/c1-109-47-35-65(36-48-109)91-77-23-19-73(101-77)89(74-20-24-78(102-74)92(66-37-49-110(2)50-38-66)82-28-32-86(106-82)95(85-31-27-81(91)105-85)69-43-55-113(5)56-44-69)63-11-15-71(16-12-63)97(115)99-59-61-7-9-62(10-8-61)60-100-98(116)72-17-13-64(14-18-72)90-75-21-25-79(103-75)93(67-39-51-111(3)52-40-67)83-29-33-87(107-83)96(70-45-57-114(6)58-46-70)88-34-30-84(108-88)94(80-26-22-76(90)104-80)68-41-53-112(4)54-42-68;;;;;;/h7-58H,59-60H2,1-6H3,(H2-2,99,100,101,102,103,104,105,106,107,108,115,116);6*1H/q+2;;;;;;/p-2/b89-73-,89-74-,90-75-,90-76-,91-77-,91-81-,92-78-,92-82-,93-79-,93-83-,94-80-,94-84-,95-85-,95-86-,96-87-,96-88-;;;;;;
InChIKeyDAPUALXSOUKCGM-WVDRIAAHSA-L
XLogP-2.21
TPSA196.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002275.25
LogP ≤ 5-2.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide?
The IUPAC name of 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide (CID 45266211) is 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide.
What is the SMILES notation for 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide?
The canonical SMILES for 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5ccc(C(=O)NCc6ccc(CNC(=O)c7ccc(-c8c9nc(c(-c%10cc[n+](C)cc%10)c%10ccc([nH]%10)c(-c%10cc[n+](C)cc%10)c%10nc(c(-c%11cc[n+](C)cc%11)c%11ccc8[nH]%11)C=C%10)C=C9)cc7)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[I-].[I-].[I-].[I-].[I-].[I-].
What is the InChIKey of 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide?
The InChIKey is DAPUALXSOUKCGM-WVDRIAAHSA-L. The full InChI is InChI=1S/C98H76N16O2.6HI/c1-109-47-35-65(36-48-109)91-77-23-19-73(101-77)89(74-20-24-78(102-74)92(66-37-49-110(2)50-38-66)82-28-32-86(106-82)95(85-31-27-81(91)105-85)69-43-55-113(5)56-44-69)63-11-15-71(16-12-63)97(115)99-59-61-7-9-62(10-8-61)60-100-98(116)72-17-13-64(14-18-72)90-75-21-25-79(103-75)93(67-39-51-111(3)52-40-67)83-29-33-87(107-83)96(70-45-57-114(6)58-46-70)88-34-30-84(108-88)94(80-26-22-76(90)104-80)68-41-53-112(4)54-42-68;;;;;;/h7-58H,59-60H2,1-6H3,(H2-2,99,100,101,102,103,104,105,106,107,108,115,116);6*1H/q+2;;;;;;/p-2/b89-73-,89-74-,90-75-,90-76-,91-77-,91-81-,92-78-,92-82-,93-79-,93-83-,94-80-,94-84-,95-85-,95-86-,96-87-,96-88-;;;;;;.
What are the key properties of 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide?
4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide has a molecular weight of 2275.25 g/mol, XLogP of -2.21, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide hexaiodide is sourced from PubChem (CID 45266211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).