5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-carbaldehyde

C45H30N4O — CID 135955127

IUPAC5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-carbaldehyde
SMILESO=Cc1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1
InChIInChI=1S/C45H30N4O/c50-28-33-27-40-43(31-17-9-3-10-18-31)38-24-23-36(47-38)41(29-13-5-1-6-14-29)34-21-22-35(46-34)42(30-15-7-2-8-16-30)37-25-26-39(48-37)44(45(33)49-40)32-19-11-4-12-20-32/h1-28,46,49H/b41-34-,41-36-,42-35-,42-37-,43-38-,43-40-,44-39-,45-44-
InChIKeyMSGUKLLBDVPFGH-WRBHSUHOSA-N
MW642.76 g/mol
LogP11.14
Rot. Bonds5

About 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-carbaldehyde

5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-carbaldehyde (PubChem CID 135955127) has the molecular formula C45H30N4O and a molecular weight of 642.76 g/mol. Its IUPAC name is 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-carbaldehyde.

Molecular Properties

Compound Name5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-carbaldehyde
PubChem CID135955127
Molecular FormulaC45H30N4O
Molecular Weight642.76 g/mol
Exact Mass642.24
IUPAC Name5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-carbaldehyde
SMILESO=Cc1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1
InChIInChI=1S/C45H30N4O/c50-28-33-27-40-43(31-17-9-3-10-18-31)38-24-23-36(47-38)41(29-13-5-1-6-14-29)34-21-22-35(46-34)42(30-15-7-2-8-16-30)37-25-26-39(48-37)44(45(33)49-40)32-19-11-4-12-20-32/h1-28,46,49H/b41-34-,41-36-,42-35-,42-37-,43-38-,43-40-,44-39-,45-44-
InChIKeyMSGUKLLBDVPFGH-WRBHSUHOSA-N
XLogP11.14
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 511.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-carbaldehyde?
The IUPAC name of 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-carbaldehyde (CID 135955127) is 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-carbaldehyde.
What is the SMILES notation for 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-carbaldehyde?
The canonical SMILES for 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-carbaldehyde is O=Cc1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c2-c2ccccc2)C=C3)C=C1.
What is the InChIKey of 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-carbaldehyde?
The InChIKey is MSGUKLLBDVPFGH-WRBHSUHOSA-N. The full InChI is InChI=1S/C45H30N4O/c50-28-33-27-40-43(31-17-9-3-10-18-31)38-24-23-36(47-38)41(29-13-5-1-6-14-29)34-21-22-35(46-34)42(30-15-7-2-8-16-30)37-25-26-39(48-37)44(45(33)49-40)32-19-11-4-12-20-32/h1-28,46,49H/b41-34-,41-36-,42-35-,42-37-,43-38-,43-40-,44-39-,45-44-.
What are the key properties of 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-carbaldehyde?
5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-carbaldehyde has a molecular weight of 642.76 g/mol, XLogP of 11.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-carbaldehyde is sourced from PubChem (CID 135955127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).