5,10-diphenyl-15,20-dipyridin-4-yl-21,23-dihydroporphyrin

C42H28N6 — CID 135509757

IUPAC5,10-diphenyl-15,20-dipyridin-4-yl-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([nH]3)c2-c2ccccc2)C=C1
InChIInChI=1S/C42H28N6/c1-3-7-27(8-4-1)39-31-11-12-32(45-31)40(28-9-5-2-6-10-28)34-14-16-36(47-34)42(30-21-25-44-26-22-30)38-18-17-37(48-38)41(29-19-23-43-24-20-29)35-15-13-33(39)46-35/h1-26,46-47H/b39-31-,39-33-,40-32-,40-34-,41-35-,41-37-,42-36-,42-38-
InChIKeyKJSLLBYCYPRCCG-XGGOTWSRSA-N
MW616.73 g/mol
LogP10.11
Rot. Bonds4

About 5,10-diphenyl-15,20-dipyridin-4-yl-21,23-dihydroporphyrin

5,10-diphenyl-15,20-dipyridin-4-yl-21,23-dihydroporphyrin (PubChem CID 135509757) has the molecular formula C42H28N6 and a molecular weight of 616.73 g/mol. Its IUPAC name is 5,10-diphenyl-15,20-dipyridin-4-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10-diphenyl-15,20-dipyridin-4-yl-21,23-dihydroporphyrin
PubChem CID135509757
Molecular FormulaC42H28N6
Molecular Weight616.73 g/mol
Exact Mass616.24
IUPAC Name5,10-diphenyl-15,20-dipyridin-4-yl-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([nH]3)c2-c2ccccc2)C=C1
InChIInChI=1S/C42H28N6/c1-3-7-27(8-4-1)39-31-11-12-32(45-31)40(28-9-5-2-6-10-28)34-14-16-36(47-34)42(30-21-25-44-26-22-30)38-18-17-37(48-38)41(29-19-23-43-24-20-29)35-15-13-33(39)46-35/h1-26,46-47H/b39-31-,39-33-,40-32-,40-34-,41-35-,41-37-,42-36-,42-38-
InChIKeyKJSLLBYCYPRCCG-XGGOTWSRSA-N
XLogP10.11
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,10-diphenyl-15,20-dipyridin-4-yl-21,23-dihydroporphyrin?
The IUPAC name of 5,10-diphenyl-15,20-dipyridin-4-yl-21,23-dihydroporphyrin (CID 135509757) is 5,10-diphenyl-15,20-dipyridin-4-yl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10-diphenyl-15,20-dipyridin-4-yl-21,23-dihydroporphyrin?
The canonical SMILES for 5,10-diphenyl-15,20-dipyridin-4-yl-21,23-dihydroporphyrin is C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([nH]3)c2-c2ccccc2)C=C1.
What is the InChIKey of 5,10-diphenyl-15,20-dipyridin-4-yl-21,23-dihydroporphyrin?
The InChIKey is KJSLLBYCYPRCCG-XGGOTWSRSA-N. The full InChI is InChI=1S/C42H28N6/c1-3-7-27(8-4-1)39-31-11-12-32(45-31)40(28-9-5-2-6-10-28)34-14-16-36(47-34)42(30-21-25-44-26-22-30)38-18-17-37(48-38)41(29-19-23-43-24-20-29)35-15-13-33(39)46-35/h1-26,46-47H/b39-31-,39-33-,40-32-,40-34-,41-35-,41-37-,42-36-,42-38-.
What are the key properties of 5,10-diphenyl-15,20-dipyridin-4-yl-21,23-dihydroporphyrin?
5,10-diphenyl-15,20-dipyridin-4-yl-21,23-dihydroporphyrin has a molecular weight of 616.73 g/mol, XLogP of 10.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-diphenyl-15,20-dipyridin-4-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 135509757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).