3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin

C40H54N4 — CID 86190122

IUPAC3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin
SMILESCCCCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCCC)c(CCCC)c4C)C(CCCC)=C3C
InChIInChI=1S/C40H54N4/c1-9-13-17-29-25(5)33-21-34-26(6)30(18-14-10-2)38(42-34)23-36-28(8)32(20-16-12-4)40(44-36)24-39-31(19-15-11-3)27(7)35(43-39)22-37(29)41-33/h21-24,43-44H,9-20H2,1-8H3/b33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,39-24-,40-24-
InChIKeyDCUZFGPUTFLQFY-OJKAWOKHSA-N
MW590.90 g/mol
LogP11.86
Rot. Bonds12

About 3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin

3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin (PubChem CID 86190122) has the molecular formula C40H54N4 and a molecular weight of 590.90 g/mol. Its IUPAC name is 3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin
PubChem CID86190122
Molecular FormulaC40H54N4
Molecular Weight590.90 g/mol
Exact Mass590.43
IUPAC Name3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin
SMILESCCCCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCCC)c(CCCC)c4C)C(CCCC)=C3C
InChIInChI=1S/C40H54N4/c1-9-13-17-29-25(5)33-21-34-26(6)30(18-14-10-2)38(42-34)23-36-28(8)32(20-16-12-4)40(44-36)24-39-31(19-15-11-3)27(7)35(43-39)22-37(29)41-33/h21-24,43-44H,9-20H2,1-8H3/b33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,39-24-,40-24-
InChIKeyDCUZFGPUTFLQFY-OJKAWOKHSA-N
XLogP11.86
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.90
LogP ≤ 511.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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
5,14-dibutyl-9,10-diethyl-23-iodo-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaene
CID 102312951
9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene
CID 136732062
2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin
CID 11072769
3-[7,13,18-tris(2-carboxylatoethyl)-3,8,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 20849015
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)-8,13-diethyl-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 137327305
tetrasodium;3-[7,12,17-tris(2-carboxylatoethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoate
CID 155804851
2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane
CID 102312952
4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline
CID 70149004
10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin
CID 177471691
5-[4-(3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin-5-yl)phenyl]-3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin
CID 136717757

Frequently Asked Questions

What is the IUPAC name of 3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin?
The IUPAC name of 3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin (CID 86190122) is 3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin.
What is the SMILES notation for 3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin?
The canonical SMILES for 3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin is CCCCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCCC)c(CCCC)c4C)C(CCCC)=C3C.
What is the InChIKey of 3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin?
The InChIKey is DCUZFGPUTFLQFY-OJKAWOKHSA-N. The full InChI is InChI=1S/C40H54N4/c1-9-13-17-29-25(5)33-21-34-26(6)30(18-14-10-2)38(42-34)23-36-28(8)32(20-16-12-4)40(44-36)24-39-31(19-15-11-3)27(7)35(43-39)22-37(29)41-33/h21-24,43-44H,9-20H2,1-8H3/b33-21-,34-21-,35-22-,36-23-,37-22-,38-23-,39-24-,40-24-.
What are the key properties of 3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin?
3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin has a molecular weight of 590.90 g/mol, XLogP of 11.86, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin is sourced from PubChem (CID 86190122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).