7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin

C29H24N4O3 — CID 173083984

IUPAC7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(C2=Cc3cc4ccc(cc5nc(cc6ccc(cc2n3)[nH]6)C=C5)[nH]4)cc(OC)c1OC
InChIInChI=1S/C29H24N4O3/c1-34-27-10-17(11-28(35-2)29(27)36-3)25-15-24-14-22-7-6-20(31-22)12-18-4-5-19(30-18)13-21-8-9-23(32-21)16-26(25)33-24/h4-16,31-32H,1-3H3/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,26-16-
InChIKeySHZLHOYDFFPZSI-QACVNNBASA-N
MW476.54 g/mol
LogP6.10
Rot. Bonds4

About 7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin

7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 173083984) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
PubChem CID173083984
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC Name7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(C2=Cc3cc4ccc(cc5nc(cc6ccc(cc2n3)[nH]6)C=C5)[nH]4)cc(OC)c1OC
InChIInChI=1S/C29H24N4O3/c1-34-27-10-17(11-28(35-2)29(27)36-3)25-15-24-14-22-7-6-20(31-22)12-18-4-5-19(30-18)13-21-8-9-23(32-21)16-26(25)33-24/h4-16,31-32H,1-3H3/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,26-16-
InChIKeySHZLHOYDFFPZSI-QACVNNBASA-N
XLogP6.10
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin
CID 162251253
7-(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 174990477
N-[[5-(22,24-dihydroporphyrin-2-yl)-2-methoxyphenyl]methyl]-N-propylpropan-1-amine
CID 174614460
2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
CID 22228528
7-(4-chlorophenyl)-21,23-dihydroporphyrin;vanadium
CID 175047395
21,23-dihydroporphyrin;trihydrochloride
CID 172691359
13-(2,6-difluorophenyl)-21,22-dihydroporphyrin
CID 158548276
13-deuterio-23-ethyl-7,12-dimethoxy-21H-porphyrin
CID 174439177
12-methoxy-13-phenyl-21,22-dihydroporphyrin
CID 23052210
13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin
CID 163446405
7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin
CID 175559257
CID 175757831
CID 175757831

Frequently Asked Questions

What is the IUPAC name of 7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin (CID 173083984) is 7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin is COc1cc(C2=Cc3cc4ccc(cc5nc(cc6ccc(cc2n3)[nH]6)C=C5)[nH]4)cc(OC)c1OC.
What is the InChIKey of 7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is SHZLHOYDFFPZSI-QACVNNBASA-N. The full InChI is InChI=1S/C29H24N4O3/c1-34-27-10-17(11-28(35-2)29(27)36-3)25-15-24-14-22-7-6-20(31-22)12-18-4-5-19(30-18)13-21-8-9-23(32-21)16-26(25)33-24/h4-16,31-32H,1-3H3/b18-12-,19-13-,20-12-,21-13-,22-14-,23-16-,24-14-,26-16-.
What are the key properties of 7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 476.54 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 173083984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).