10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5,15-diamine

C52H64N6O4 — CID 137274156

IUPAC10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5,15-diamine
SMILESCC(C)CCOc1cc(OCCC(C)C)cc(-c2c3nc(c(N)c4ccc([nH]4)c(-c4cc(OCCC(C)C)cc(OCCC(C)C)c4)c4nc(c(N)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C52H64N6O4/c1-31(2)17-21-59-37-25-35(26-38(29-37)60-22-18-32(3)4)49-41-9-13-45(55-41)51(53)47-15-11-43(57-47)50(44-12-16-48(58-44)52(54)46-14-10-42(49)56-46)36-27-39(61-23-19-33(5)6)30-40(28-36)62-24-20-34(7)8/h9-16,25-34,55,58H,17-24,53-54H2,1-8H3/b49-41-,49-42-,50-43-,50-44-,51-45+,51-47+,52-46+,52-48+
InChIKeyDFVJZLBLMHPGDW-JZLVAWSNSA-N
MW837.12 g/mol
LogP12.85
Rot. Bonds18

About 10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5,15-diamine

10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5,15-diamine (PubChem CID 137274156) has the molecular formula C52H64N6O4 and a molecular weight of 837.12 g/mol. Its IUPAC name is 10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5,15-diamine.

Molecular Properties

Compound Name10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5,15-diamine
PubChem CID137274156
Molecular FormulaC52H64N6O4
Molecular Weight837.12 g/mol
Exact Mass836.50
IUPAC Name10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5,15-diamine
SMILESCC(C)CCOc1cc(OCCC(C)C)cc(-c2c3nc(c(N)c4ccc([nH]4)c(-c4cc(OCCC(C)C)cc(OCCC(C)C)c4)c4nc(c(N)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C52H64N6O4/c1-31(2)17-21-59-37-25-35(26-38(29-37)60-22-18-32(3)4)49-41-9-13-45(55-41)51(53)47-15-11-43(57-47)50(44-12-16-48(58-44)52(54)46-14-10-42(49)56-46)36-27-39(61-23-19-33(5)6)30-40(28-36)62-24-20-34(7)8/h9-16,25-34,55,58H,17-24,53-54H2,1-8H3/b49-41-,49-42-,50-43-,50-44-,51-45+,51-47+,52-46+,52-48+
InChIKeyDFVJZLBLMHPGDW-JZLVAWSNSA-N
XLogP12.85
TPSA146.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.12
LogP ≤ 512.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[15-[15-[10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-15-[4-[tert-butyl(diphenyl)silyl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]-10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]-10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-tert-butyl-diphenylsilane
CID 177453455
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin
CID 11083733
trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium
CID 136707614
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
copper trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 10011498
5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177
5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
5,10,15,20-tetrakis[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]-21,23-dihydroporphyrin
CID 132526208
5-anthracen-9-yl-10,15,20-tris(3,5-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 136832905
2,7-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3,5,7,9,11(26),12,14,16,18,20,22(25),23-tridecaene
CID 136749594
nickel;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 174749730

Frequently Asked Questions

What is the IUPAC name of 10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5,15-diamine?
The IUPAC name of 10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5,15-diamine (CID 137274156) is 10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5,15-diamine.
What is the SMILES notation for 10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5,15-diamine?
The canonical SMILES for 10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5,15-diamine is CC(C)CCOc1cc(OCCC(C)C)cc(-c2c3nc(c(N)c4ccc([nH]4)c(-c4cc(OCCC(C)C)cc(OCCC(C)C)c4)c4nc(c(N)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5,15-diamine?
The InChIKey is DFVJZLBLMHPGDW-JZLVAWSNSA-N. The full InChI is InChI=1S/C52H64N6O4/c1-31(2)17-21-59-37-25-35(26-38(29-37)60-22-18-32(3)4)49-41-9-13-45(55-41)51(53)47-15-11-43(57-47)50(44-12-16-48(58-44)52(54)46-14-10-42(49)56-46)36-27-39(61-23-19-33(5)6)30-40(28-36)62-24-20-34(7)8/h9-16,25-34,55,58H,17-24,53-54H2,1-8H3/b49-41-,49-42-,50-43-,50-44-,51-45+,51-47+,52-46+,52-48+.
What are the key properties of 10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5,15-diamine?
10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5,15-diamine has a molecular weight of 837.12 g/mol, XLogP of 12.85, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-bis[3,5-bis(3-methylbutoxy)phenyl]-21,23-dihydroporphyrin-5,15-diamine is sourced from PubChem (CID 137274156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).