N'-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]butane-1,4-diamine

C48H42F4N9+3 — CID 135433383

About N'-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]butane-1,4-diamine

N'-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]butane-1,4-diamine (PubChem CID 135433383) has the molecular formula C48H42F4N9+3 and a molecular weight of 820.92 g/mol. Its IUPAC name is N'-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N'-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]butane-1,4-diamine
• PubChem CID: 135433383
• Molecular Formula: C48H42F4N9+3
• Molecular Weight: 820.92 g/mol
• Exact Mass: 820.35
• IUPAC Name: N'-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]butane-1,4-diamine
• SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(NCCCCN)c(F)c4F)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C48H41F4N9/c1-59-22-14-28(15-23-59)39-31-6-8-33(55-31)40(29-16-24-60(2)25-17-29)35-10-12-37(57-35)42(43-44(49)46(51)48(47(52)45(43)50)54-21-5-4-20-53)38-13-11-36(58-38)41(34-9-7-32(39)56-34)30-18-26-61(3)27-19-30/h6-19,22-27H,4-5,20-21,53H2,1-3H3,(H2,54,55,56,57,58)/q+2/p+1/b39-31-,39-32-,40-33-,40-35-,41-34-,41-36-,42-37+,42-38+
• InChIKey: FCNJKUSEYCFSRF-UAVNSCBQSA-O
• XLogP: 8.50
• TPSA: 107.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.92
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]butane-1,4-diamine?

The IUPAC name of N'-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]butane-1,4-diamine (CID 135433383) is N'-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]butane-1,4-diamine.

What is the SMILES notation for N'-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]butane-1,4-diamine?

The canonical SMILES for N'-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]butane-1,4-diamine is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4c(F)c(F)c(NCCCCN)c(F)c4F)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of N'-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]butane-1,4-diamine?

The InChIKey is FCNJKUSEYCFSRF-UAVNSCBQSA-O. The full InChI is InChI=1S/C48H41F4N9/c1-59-22-14-28(15-23-59)39-31-6-8-33(55-31)40(29-16-24-60(2)25-17-29)35-10-12-37(57-35)42(43-44(49)46(51)48(47(52)45(43)50)54-21-5-4-20-53)38-13-11-36(58-38)41(34-9-7-32(39)56-34)30-18-26-61(3)27-19-30/h6-19,22-27H,4-5,20-21,53H2,1-3H3,(H2,54,55,56,57,58)/q+2/p+1/b39-31-,39-32-,40-33-,40-35-,41-34-,41-36-,42-37+,42-38+.

What are the key properties of N'-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]butane-1,4-diamine?

N'-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]butane-1,4-diamine has a molecular weight of 820.92 g/mol, XLogP of 8.50, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]phenyl]butane-1,4-diamine is sourced from PubChem (CID 135433383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).