10,12,13,23-tetrapyridin-3-yl-21H-porphyrin

C40H26N8 — CID 53249545

IUPAC10,12,13,23-tetrapyridin-3-yl-21H-porphyrin
SMILESC1=Cc2cc3c(-c4cccnc4)c(-c4cccnc4)c(c(-c4cccnc4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3-c1cccnc1
InChIInChI=1S/C40H26N8/c1-5-26(22-41-15-1)37-35-14-13-32(47-35)20-31-10-9-29(45-31)19-30-11-12-33(46-30)21-36-38(27-6-2-16-42-23-27)39(28-7-3-17-43-24-28)40(37)48(36)34-8-4-18-44-25-34/h1-25,45H/b29-19-,30-19-,31-20-,32-20-,33-21-,36-21-,37-35-,40-37-
InChIKeyIPEUXNGWPHXOJS-RXMQRXBPSA-N
MW618.70 g/mol
LogP8.70
Rot. Bonds4

About 10,12,13,23-tetrapyridin-3-yl-21H-porphyrin

10,12,13,23-tetrapyridin-3-yl-21H-porphyrin (PubChem CID 53249545) has the molecular formula C40H26N8 and a molecular weight of 618.70 g/mol. Its IUPAC name is 10,12,13,23-tetrapyridin-3-yl-21H-porphyrin.

Molecular Properties

Compound Name10,12,13,23-tetrapyridin-3-yl-21H-porphyrin
PubChem CID53249545
Molecular FormulaC40H26N8
Molecular Weight618.70 g/mol
Exact Mass618.23
IUPAC Name10,12,13,23-tetrapyridin-3-yl-21H-porphyrin
SMILESC1=Cc2cc3c(-c4cccnc4)c(-c4cccnc4)c(c(-c4cccnc4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3-c1cccnc1
InChIInChI=1S/C40H26N8/c1-5-26(22-41-15-1)37-35-14-13-32(47-35)20-31-10-9-29(45-31)19-30-11-12-33(46-30)21-36-38(27-6-2-16-42-23-27)39(28-7-3-17-43-24-28)40(37)48(36)34-8-4-18-44-25-34/h1-25,45H/b29-19-,30-19-,31-20-,32-20-,33-21-,36-21-,37-35-,40-37-
InChIKeyIPEUXNGWPHXOJS-RXMQRXBPSA-N
XLogP8.70
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10,12,13,23-tetrapyridin-3-yl-21H-porphyrin?
The IUPAC name of 10,12,13,23-tetrapyridin-3-yl-21H-porphyrin (CID 53249545) is 10,12,13,23-tetrapyridin-3-yl-21H-porphyrin.
What is the SMILES notation for 10,12,13,23-tetrapyridin-3-yl-21H-porphyrin?
The canonical SMILES for 10,12,13,23-tetrapyridin-3-yl-21H-porphyrin is C1=Cc2cc3c(-c4cccnc4)c(-c4cccnc4)c(c(-c4cccnc4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3-c1cccnc1.
What is the InChIKey of 10,12,13,23-tetrapyridin-3-yl-21H-porphyrin?
The InChIKey is IPEUXNGWPHXOJS-RXMQRXBPSA-N. The full InChI is InChI=1S/C40H26N8/c1-5-26(22-41-15-1)37-35-14-13-32(47-35)20-31-10-9-29(45-31)19-30-11-12-33(46-30)21-36-38(27-6-2-16-42-23-27)39(28-7-3-17-43-24-28)40(37)48(36)34-8-4-18-44-25-34/h1-25,45H/b29-19-,30-19-,31-20-,32-20-,33-21-,36-21-,37-35-,40-37-.
What are the key properties of 10,12,13,23-tetrapyridin-3-yl-21H-porphyrin?
10,12,13,23-tetrapyridin-3-yl-21H-porphyrin has a molecular weight of 618.70 g/mol, XLogP of 8.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12,13,23-tetrapyridin-3-yl-21H-porphyrin is sourced from PubChem (CID 53249545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).