5,15-bis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin

C38H34N4O6 — CID 135445910

IUPAC5,15-bis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(-c2c3nc(cc4ccc([nH]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC
InChIInChI=1S/C38H34N4O6/c1-43-31-15-21(16-32(44-2)37(31)47-5)35-27-11-7-23(39-27)19-25-9-13-29(41-25)36(22-17-33(45-3)38(48-6)34(18-22)46-4)30-14-10-26(42-30)20-24-8-12-28(35)40-24/h7-20,39,42H,1-6H3/b23-19-,24-20-,25-19-,26-20-,35-27-,35-28-,36-29-,36-30-
InChIKeyBNDKVIZDTGNNTO-RIRTYBNCSA-N
MW642.71 g/mol
LogP8.04
Rot. Bonds8

About 5,15-bis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin

5,15-bis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 135445910) has the molecular formula C38H34N4O6 and a molecular weight of 642.71 g/mol. Its IUPAC name is 5,15-bis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
PubChem CID135445910
Molecular FormulaC38H34N4O6
Molecular Weight642.71 g/mol
Exact Mass642.25
IUPAC Name5,15-bis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(-c2c3nc(cc4ccc([nH]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC
InChIInChI=1S/C38H34N4O6/c1-43-31-15-21(16-32(44-2)37(31)47-5)35-27-11-7-23(39-27)19-25-9-13-29(41-25)36(22-17-33(45-3)38(48-6)34(18-22)46-4)30-14-10-26(42-30)20-24-8-12-28(35)40-24/h7-20,39,42H,1-6H3/b23-19-,24-20-,25-19-,26-20-,35-27-,35-28-,36-29-,36-30-
InChIKeyBNDKVIZDTGNNTO-RIRTYBNCSA-N
XLogP8.04
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,15-bis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin (CID 135445910) is 5,15-bis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin is COc1cc(-c2c3nc(cc4ccc([nH]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC.
What is the InChIKey of 5,15-bis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is BNDKVIZDTGNNTO-RIRTYBNCSA-N. The full InChI is InChI=1S/C38H34N4O6/c1-43-31-15-21(16-32(44-2)37(31)47-5)35-27-11-7-23(39-27)19-25-9-13-29(41-25)36(22-17-33(45-3)38(48-6)34(18-22)46-4)30-14-10-26(42-30)20-24-8-12-28(35)40-24/h7-20,39,42H,1-6H3/b23-19-,24-20-,25-19-,26-20-,35-27-,35-28-,36-29-,36-30-.
What are the key properties of 5,15-bis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
5,15-bis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 642.71 g/mol, XLogP of 8.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135445910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).