2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin

C56H54N4 — CID 11072769

IUPAC2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin
SMILESCC1=C(CCc2ccccc2)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCc1ccccc1)c5C)c(CCc1ccccc1)c4C)C(CCc1ccccc1)=C3C
InChIInChI=1S/C56H54N4/c1-37-45(29-25-41-17-9-5-10-18-41)53-34-50-39(3)47(31-27-43-21-13-7-14-22-43)55(59-50)36-52-40(4)48(32-28-44-23-15-8-16-24-44)56(60-52)35-51-38(2)46(54(58-51)33-49(37)57-53)30-26-42-19-11-6-12-20-42/h5-24,33-36,57-58H,25-32H2,1-4H3/b49-33-,50-34-,51-35-,52-36-,53-34-,54-33-,55-36-,56-35-
InChIKeyGWSRNBGUPZMLLH-CMBFWLMTSA-N
MW783.08 g/mol
LogP13.63
Rot. Bonds12

About 2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin

2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin (PubChem CID 11072769) has the molecular formula C56H54N4 and a molecular weight of 783.08 g/mol. Its IUPAC name is 2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin
PubChem CID11072769
Molecular FormulaC56H54N4
Molecular Weight783.08 g/mol
Exact Mass782.43
IUPAC Name2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin
SMILESCC1=C(CCc2ccccc2)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCc1ccccc1)c5C)c(CCc1ccccc1)c4C)C(CCc1ccccc1)=C3C
InChIInChI=1S/C56H54N4/c1-37-45(29-25-41-17-9-5-10-18-41)53-34-50-39(3)47(31-27-43-21-13-7-14-22-43)55(59-50)36-52-40(4)48(32-28-44-23-15-8-16-24-44)56(60-52)35-51-38(2)46(54(58-51)33-49(37)57-53)30-26-42-19-11-6-12-20-42/h5-24,33-36,57-58H,25-32H2,1-4H3/b49-33-,50-34-,51-35-,52-36-,53-34-,54-33-,55-36-,56-35-
InChIKeyGWSRNBGUPZMLLH-CMBFWLMTSA-N
XLogP13.63
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.08
LogP ≤ 513.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin
CID 86190122
ruthenium(3+);3-[8,12,18-tris(2-carboxyethyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 11422811
3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 156620413
4,15-dibutyl-9,10-diethyl-5,14-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8,10,12,14,16(30),17,19(28),21,23,25-tetradecaene
CID 101051528
2-[3-[18-[3-[(1-carboxy-2-phenylethyl)amino]-3-oxopropyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoylamino]-3-phenylpropanoic acid
CID 10373406
3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137327305
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;chromium(3+);trichloride
CID 173095258
[8,12-bis(2-carboxyethyl)-3,7,13,18-tetramethyl-17-[(trimethylazaniumyl)methyl]-22,23-dihydroporphyrin-2-yl]methyl-trimethylazanium
CID 10462617
3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
CID 171395078
tris(3-[18-(2-carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate);bis(manganese(3+))
CID 173357328
methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 11801640
3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,10,13,17-pentamethyl-21,22-dihydroporphyrin-2-yl]propanoic acid
CID 173127743

Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin?
The IUPAC name of 2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin (CID 11072769) is 2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin?
The canonical SMILES for 2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin is CC1=C(CCc2ccccc2)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCc1ccccc1)c5C)c(CCc1ccccc1)c4C)C(CCc1ccccc1)=C3C.
What is the InChIKey of 2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin?
The InChIKey is GWSRNBGUPZMLLH-CMBFWLMTSA-N. The full InChI is InChI=1S/C56H54N4/c1-37-45(29-25-41-17-9-5-10-18-41)53-34-50-39(3)47(31-27-43-21-13-7-14-22-43)55(59-50)36-52-40(4)48(32-28-44-23-15-8-16-24-44)56(60-52)35-51-38(2)46(54(58-51)33-49(37)57-53)30-26-42-19-11-6-12-20-42/h5-24,33-36,57-58H,25-32H2,1-4H3/b49-33-,50-34-,51-35-,52-36-,53-34-,54-33-,55-36-,56-35-.
What are the key properties of 2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin?
2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin has a molecular weight of 783.08 g/mol, XLogP of 13.63, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 11072769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).