(5Z,9Z,14Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-2-piperidin-1-yl-1,20,22,24-tetrahydroporphyrin

C53H49N5O4 — CID 171348664

IUPAC(5Z,9Z,14Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-2-piperidin-1-yl-1,20,22,24-tetrahydroporphyrin
SMILESCOc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(OC)cc3)=c3/cc/c([nH]3)=C(\c3ccc(OC)cc3)C3=NC(C(N4CCCCC4)=C3)C(c3ccc(OC)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C53H49N5O4/c1-59-37-16-8-33(9-17-37)49-41-24-25-42(54-41)50(34-10-18-38(60-2)19-11-34)44-28-29-46(56-44)52(36-14-22-40(62-4)23-15-36)53-48(58-30-6-5-7-31-58)32-47(57-53)51(45-27-26-43(49)55-45)35-12-20-39(61-3)21-13-35/h8-29,32,52-53,55-56H,5-7,30-31H2,1-4H3/b49-43-,50-42-,51-45-
InChIKeyRAYYXFQCECNBDH-QGLLMTSCSA-N
MW820.01 g/mol
LogP8.58
Rot. Bonds9

About (5Z,9Z,14Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-2-piperidin-1-yl-1,20,22,24-tetrahydroporphyrin

(5Z,9Z,14Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-2-piperidin-1-yl-1,20,22,24-tetrahydroporphyrin (PubChem CID 171348664) has the molecular formula C53H49N5O4 and a molecular weight of 820.01 g/mol. Its IUPAC name is (5Z,9Z,14Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-2-piperidin-1-yl-1,20,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name(5Z,9Z,14Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-2-piperidin-1-yl-1,20,22,24-tetrahydroporphyrin
PubChem CID171348664
Molecular FormulaC53H49N5O4
Molecular Weight820.01 g/mol
Exact Mass819.38
IUPAC Name(5Z,9Z,14Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-2-piperidin-1-yl-1,20,22,24-tetrahydroporphyrin
SMILESCOc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(OC)cc3)=c3/cc/c([nH]3)=C(\c3ccc(OC)cc3)C3=NC(C(N4CCCCC4)=C3)C(c3ccc(OC)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C53H49N5O4/c1-59-37-16-8-33(9-17-37)49-41-24-25-42(54-41)50(34-10-18-38(60-2)19-11-34)44-28-29-46(56-44)52(36-14-22-40(62-4)23-15-36)53-48(58-30-6-5-7-31-58)32-47(57-53)51(45-27-26-43(49)55-45)35-12-20-39(61-3)21-13-35/h8-29,32,52-53,55-56H,5-7,30-31H2,1-4H3/b49-43-,50-42-,51-45-
InChIKeyRAYYXFQCECNBDH-QGLLMTSCSA-N
XLogP8.58
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5Z,9Z,14Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-2-piperidin-1-yl-1,20,22,24-tetrahydroporphyrin?
The IUPAC name of (5Z,9Z,14Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-2-piperidin-1-yl-1,20,22,24-tetrahydroporphyrin (CID 171348664) is (5Z,9Z,14Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-2-piperidin-1-yl-1,20,22,24-tetrahydroporphyrin.
What is the SMILES notation for (5Z,9Z,14Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-2-piperidin-1-yl-1,20,22,24-tetrahydroporphyrin?
The canonical SMILES for (5Z,9Z,14Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-2-piperidin-1-yl-1,20,22,24-tetrahydroporphyrin is COc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(OC)cc3)=c3/cc/c([nH]3)=C(\c3ccc(OC)cc3)C3=NC(C(N4CCCCC4)=C3)C(c3ccc(OC)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of (5Z,9Z,14Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-2-piperidin-1-yl-1,20,22,24-tetrahydroporphyrin?
The InChIKey is RAYYXFQCECNBDH-QGLLMTSCSA-N. The full InChI is InChI=1S/C53H49N5O4/c1-59-37-16-8-33(9-17-37)49-41-24-25-42(54-41)50(34-10-18-38(60-2)19-11-34)44-28-29-46(56-44)52(36-14-22-40(62-4)23-15-36)53-48(58-30-6-5-7-31-58)32-47(57-53)51(45-27-26-43(49)55-45)35-12-20-39(61-3)21-13-35/h8-29,32,52-53,55-56H,5-7,30-31H2,1-4H3/b49-43-,50-42-,51-45-.
What are the key properties of (5Z,9Z,14Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-2-piperidin-1-yl-1,20,22,24-tetrahydroporphyrin?
(5Z,9Z,14Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-2-piperidin-1-yl-1,20,22,24-tetrahydroporphyrin has a molecular weight of 820.01 g/mol, XLogP of 8.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9Z,14Z)-5,10,15,20-tetrakis(4-methoxyphenyl)-2-piperidin-1-yl-1,20,22,24-tetrahydroporphyrin is sourced from PubChem (CID 171348664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).