5,10,20-tris(4-propan-2-yloxyphenyl)-2,3,22,24-tetrahydroporphyrin

C47H46N4O3 — CID 136675181

IUPAC5,10,20-tris(4-propan-2-yloxyphenyl)-2,3,22,24-tetrahydroporphyrin
SMILESCC(C)Oc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC(C)C)cc4)c4nc(c(-c5ccc(OC(C)C)cc5)c5ccc2[nH]5)CC4)C=C3)cc1
InChIInChI=1S/C47H46N4O3/c1-28(2)52-36-15-7-31(8-16-36)45-39-21-13-34(48-39)27-35-14-22-40(49-35)46(32-9-17-37(18-10-32)53-29(3)4)42-24-26-44(51-42)47(43-25-23-41(45)50-43)33-11-19-38(20-12-33)54-30(5)6/h7-23,25,27-30,49-50H,24,26H2,1-6H3/b34-27-,35-27-,45-39-,45-41-,46-40-,46-42-,47-43-,47-44-
InChIKeySBDAOKHVKHKZPG-XIDOYWMGSA-N
MW714.91 g/mol
LogP11.63
Rot. Bonds9

About 5,10,20-tris(4-propan-2-yloxyphenyl)-2,3,22,24-tetrahydroporphyrin

5,10,20-tris(4-propan-2-yloxyphenyl)-2,3,22,24-tetrahydroporphyrin (PubChem CID 136675181) has the molecular formula C47H46N4O3 and a molecular weight of 714.91 g/mol. Its IUPAC name is 5,10,20-tris(4-propan-2-yloxyphenyl)-2,3,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,20-tris(4-propan-2-yloxyphenyl)-2,3,22,24-tetrahydroporphyrin
PubChem CID136675181
Molecular FormulaC47H46N4O3
Molecular Weight714.91 g/mol
Exact Mass714.36
IUPAC Name5,10,20-tris(4-propan-2-yloxyphenyl)-2,3,22,24-tetrahydroporphyrin
SMILESCC(C)Oc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC(C)C)cc4)c4nc(c(-c5ccc(OC(C)C)cc5)c5ccc2[nH]5)CC4)C=C3)cc1
InChIInChI=1S/C47H46N4O3/c1-28(2)52-36-15-7-31(8-16-36)45-39-21-13-34(48-39)27-35-14-22-40(49-35)46(32-9-17-37(18-10-32)53-29(3)4)42-24-26-44(51-42)47(43-25-23-41(45)50-43)33-11-19-38(20-12-33)54-30(5)6/h7-23,25,27-30,49-50H,24,26H2,1-6H3/b34-27-,35-27-,45-39-,45-41-,46-40-,46-42-,47-43-,47-44-
InChIKeySBDAOKHVKHKZPG-XIDOYWMGSA-N
XLogP11.63
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.91
LogP ≤ 511.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[4-(21,23-dihydroporphyrin-5-yl)phenyl]phenyl]-21,23-dihydroporphyrin
CID 136749783
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
5,10,15-trinaphthalen-2-yl-21,23-dihydroporphyrin
CID 136749947
trimethyl-[2-[4-[15-[4-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium
CID 135466414
4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline
CID 10908866
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 135456186
5,15-bis(3,4-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 136798646
5-[5-[5-[10,20-bis(4-heptan-3-yloxyphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]thiophen-2-yl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 102285935
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
trimethyl-[3-[4-[15-[4-[3-(trimethylazaniumyl)phenoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]phenyl]azanium diiodide
CID 11766527
10,20-diphenyl-21,23-dihydroporphyrin-5-amine
CID 136859118
5,15-bis(3-methoxyphenyl)-21,22-dihydroporphyrin
CID 11642161

Frequently Asked Questions

What is the IUPAC name of 5,10,20-tris(4-propan-2-yloxyphenyl)-2,3,22,24-tetrahydroporphyrin?
The IUPAC name of 5,10,20-tris(4-propan-2-yloxyphenyl)-2,3,22,24-tetrahydroporphyrin (CID 136675181) is 5,10,20-tris(4-propan-2-yloxyphenyl)-2,3,22,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10,20-tris(4-propan-2-yloxyphenyl)-2,3,22,24-tetrahydroporphyrin?
The canonical SMILES for 5,10,20-tris(4-propan-2-yloxyphenyl)-2,3,22,24-tetrahydroporphyrin is CC(C)Oc1ccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccc(OC(C)C)cc4)c4nc(c(-c5ccc(OC(C)C)cc5)c5ccc2[nH]5)CC4)C=C3)cc1.
What is the InChIKey of 5,10,20-tris(4-propan-2-yloxyphenyl)-2,3,22,24-tetrahydroporphyrin?
The InChIKey is SBDAOKHVKHKZPG-XIDOYWMGSA-N. The full InChI is InChI=1S/C47H46N4O3/c1-28(2)52-36-15-7-31(8-16-36)45-39-21-13-34(48-39)27-35-14-22-40(49-35)46(32-9-17-37(18-10-32)53-29(3)4)42-24-26-44(51-42)47(43-25-23-41(45)50-43)33-11-19-38(20-12-33)54-30(5)6/h7-23,25,27-30,49-50H,24,26H2,1-6H3/b34-27-,35-27-,45-39-,45-41-,46-40-,46-42-,47-43-,47-44-.
What are the key properties of 5,10,20-tris(4-propan-2-yloxyphenyl)-2,3,22,24-tetrahydroporphyrin?
5,10,20-tris(4-propan-2-yloxyphenyl)-2,3,22,24-tetrahydroporphyrin has a molecular weight of 714.91 g/mol, XLogP of 11.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,20-tris(4-propan-2-yloxyphenyl)-2,3,22,24-tetrahydroporphyrin is sourced from PubChem (CID 136675181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).