5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-21,22-diium

C44H32N4+2 — CID 101399206

IUPAC5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-21,22-diium
SMILESC1=C/C2=C(\c3ccccc3)C3=CC=C([NH2+]3)/C(c3ccccc3)=C3/C=CC(=[NH+]3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C1=N2
InChIInChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/p+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyYNHJECZULSZAQK-LWQDQPMZSA-P
MW616.77 g/mol
LogP4.70
Rot. Bonds4

About 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-21,22-diium

5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-21,22-diium (PubChem CID 101399206) has the molecular formula C44H32N4+2 and a molecular weight of 616.77 g/mol. Its IUPAC name is 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-21,22-diium.

Molecular Properties

Compound Name5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-21,22-diium
PubChem CID101399206
Molecular FormulaC44H32N4+2
Molecular Weight616.77 g/mol
Exact Mass616.26
IUPAC Name5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-21,22-diium
SMILESC1=C/C2=C(\c3ccccc3)C3=CC=C([NH2+]3)/C(c3ccccc3)=C3/C=CC(=[NH+]3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C1=N2
InChIInChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/p+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyYNHJECZULSZAQK-LWQDQPMZSA-P
XLogP4.70
TPSA58.73 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.77
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-21,22-diium?
The IUPAC name of 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-21,22-diium (CID 101399206) is 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-21,22-diium.
What is the SMILES notation for 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-21,22-diium?
The canonical SMILES for 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-21,22-diium is C1=C/C2=C(\c3ccccc3)C3=CC=C([NH2+]3)/C(c3ccccc3)=C3/C=CC(=[NH+]3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C1=N2.
What is the InChIKey of 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-21,22-diium?
The InChIKey is YNHJECZULSZAQK-LWQDQPMZSA-P. The full InChI is InChI=1S/C44H30N4/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36/h1-28,45,48H/p+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.
What are the key properties of 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-21,22-diium?
5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-21,22-diium has a molecular weight of 616.77 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-21,22-diium is sourced from PubChem (CID 101399206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).