5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin

C44H30N6 — CID 70297532

IUPAC5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccncc3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccncc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C44H30N6/c1-27-3-7-29(8-4-27)41-33-11-15-37(47-33)43(31-19-23-45-24-20-31)39-17-13-35(49-39)42(30-9-5-28(2)6-10-30)36-14-18-40(50-36)44(32-21-25-46-26-22-32)38-16-12-34(41)48-38/h3-26H,1-2H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyZQCBTSIMSJWDNY-VRDUDMDPSA-N
MW642.77 g/mol
LogP9.10
Rot. Bonds4

About 5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin

5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin (PubChem CID 70297532) has the molecular formula C44H30N6 and a molecular weight of 642.77 g/mol. Its IUPAC name is 5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin.

Molecular Properties

Compound Name5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin
PubChem CID70297532
Molecular FormulaC44H30N6
Molecular Weight642.77 g/mol
Exact Mass642.25
IUPAC Name5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccncc3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccncc3)=C3/C=CC2=N3)cc1
InChIInChI=1S/C44H30N6/c1-27-3-7-29(8-4-27)41-33-11-15-37(47-33)43(31-19-23-45-24-20-31)39-17-13-35(49-39)42(30-9-5-28(2)6-10-30)36-14-18-40(50-36)44(32-21-25-46-26-22-32)38-16-12-34(41)48-38/h3-26H,1-2H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-
InChIKeyZQCBTSIMSJWDNY-VRDUDMDPSA-N
XLogP9.10
TPSA75.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.77
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin?
The IUPAC name of 5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin (CID 70297532) is 5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin.
What is the SMILES notation for 5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin?
The canonical SMILES for 5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin is Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccncc3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccncc3)=C3/C=CC2=N3)cc1.
What is the InChIKey of 5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin?
The InChIKey is ZQCBTSIMSJWDNY-VRDUDMDPSA-N. The full InChI is InChI=1S/C44H30N6/c1-27-3-7-29(8-4-27)41-33-11-15-37(47-33)43(31-19-23-45-24-20-31)39-17-13-35(49-39)42(30-9-5-28(2)6-10-30)36-14-18-40(50-36)44(32-21-25-46-26-22-32)38-16-12-34(41)48-38/h3-26H,1-2H3/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-.
What are the key properties of 5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin?
5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin has a molecular weight of 642.77 g/mol, XLogP of 9.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(4-methylphenyl)-10,20-dipyridin-4-ylporphyrin is sourced from PubChem (CID 70297532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).