4,5,10,15-tetraphenyl-21,22-dihydro-1H-porphyrin

C44H32N4 — CID 135990566

IUPAC4,5,10,15-tetraphenyl-21,22-dihydro-1H-porphyrin
SMILESC1=CC2=NC1=CC1C=CC(c3ccccc3)(N1)C(c1ccccc1)=c1ccc([nH]1)=C(c1ccccc1)C1=NC(=C2c2ccccc2)C=C1
InChIInChI=1S/C44H32N4/c1-5-13-30(14-6-1)41-36-22-21-34(45-36)29-35-27-28-44(48-35,33-19-11-4-12-20-33)43(32-17-9-3-10-18-32)40-26-25-39(47-40)42(31-15-7-2-8-16-31)38-24-23-37(41)46-38/h1-29,35,47-48H
InChIKeyLOILTBVQIGUISA-UHFFFAOYSA-N
MW616.77 g/mol
LogP7.17
Rot. Bonds4

About 4,5,10,15-tetraphenyl-21,22-dihydro-1H-porphyrin

4,5,10,15-tetraphenyl-21,22-dihydro-1H-porphyrin (PubChem CID 135990566) has the molecular formula C44H32N4 and a molecular weight of 616.77 g/mol. Its IUPAC name is 4,5,10,15-tetraphenyl-21,22-dihydro-1H-porphyrin.

Molecular Properties

Compound Name4,5,10,15-tetraphenyl-21,22-dihydro-1H-porphyrin
PubChem CID135990566
Molecular FormulaC44H32N4
Molecular Weight616.77 g/mol
Exact Mass616.26
IUPAC Name4,5,10,15-tetraphenyl-21,22-dihydro-1H-porphyrin
SMILESC1=CC2=NC1=CC1C=CC(c3ccccc3)(N1)C(c1ccccc1)=c1ccc([nH]1)=C(c1ccccc1)C1=NC(=C2c2ccccc2)C=C1
InChIInChI=1S/C44H32N4/c1-5-13-30(14-6-1)41-36-22-21-34(45-36)29-35-27-28-44(48-35,33-19-11-4-12-20-33)43(32-17-9-3-10-18-32)40-26-25-39(47-40)42(31-15-7-2-8-16-31)38-24-23-37(41)46-38/h1-29,35,47-48H
InChIKeyLOILTBVQIGUISA-UHFFFAOYSA-N
XLogP7.17
TPSA52.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,10,15-tetraphenyl-21,22-dihydro-1H-porphyrin?
The IUPAC name of 4,5,10,15-tetraphenyl-21,22-dihydro-1H-porphyrin (CID 135990566) is 4,5,10,15-tetraphenyl-21,22-dihydro-1H-porphyrin.
What is the SMILES notation for 4,5,10,15-tetraphenyl-21,22-dihydro-1H-porphyrin?
The canonical SMILES for 4,5,10,15-tetraphenyl-21,22-dihydro-1H-porphyrin is C1=CC2=NC1=CC1C=CC(c3ccccc3)(N1)C(c1ccccc1)=c1ccc([nH]1)=C(c1ccccc1)C1=NC(=C2c2ccccc2)C=C1.
What is the InChIKey of 4,5,10,15-tetraphenyl-21,22-dihydro-1H-porphyrin?
The InChIKey is LOILTBVQIGUISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4/c1-5-13-30(14-6-1)41-36-22-21-34(45-36)29-35-27-28-44(48-35,33-19-11-4-12-20-33)43(32-17-9-3-10-18-32)40-26-25-39(47-40)42(31-15-7-2-8-16-31)38-24-23-37(41)46-38/h1-29,35,47-48H.
What are the key properties of 4,5,10,15-tetraphenyl-21,22-dihydro-1H-porphyrin?
4,5,10,15-tetraphenyl-21,22-dihydro-1H-porphyrin has a molecular weight of 616.77 g/mol, XLogP of 7.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,10,15-tetraphenyl-21,22-dihydro-1H-porphyrin is sourced from PubChem (CID 135990566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).