3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin

C42H44N6 — CID 177423570

IUPAC3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin
SMILESCCC1=C(C)c2cc3[nH]c(c(CC)c3C)c(-c3ccncc3)c3[nH]c(cc4nc(c(-c5ccncc5)c1n2)C(CC)=C4C)c(C)c3CC
InChIInChI=1S/C42H44N6/c1-9-29-23(5)33-21-34-25(7)31(11-3)41(47-34)38(28-15-19-44-20-16-28)42-32(12-4)26(8)36(48-42)22-35-24(6)30(10-2)40(46-35)37(39(29)45-33)27-13-17-43-18-14-27/h13-22,45-46H,9-12H2,1-8H3/b33-21-,34-21-,35-22-,36-22-,39-37-,40-37-,41-38-,42-38-
InChIKeyXNRGNOUZWKJZQZ-SJRNHBOPSA-N
MW632.86 g/mol
LogP10.86
Rot. Bonds6

About 3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin

3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin (PubChem CID 177423570) has the molecular formula C42H44N6 and a molecular weight of 632.86 g/mol. Its IUPAC name is 3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin
PubChem CID177423570
Molecular FormulaC42H44N6
Molecular Weight632.86 g/mol
Exact Mass632.36
IUPAC Name3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin
SMILESCCC1=C(C)c2cc3[nH]c(c(CC)c3C)c(-c3ccncc3)c3[nH]c(cc4nc(c(-c5ccncc5)c1n2)C(CC)=C4C)c(C)c3CC
InChIInChI=1S/C42H44N6/c1-9-29-23(5)33-21-34-25(7)31(11-3)41(47-34)38(28-15-19-44-20-16-28)42-32(12-4)26(8)36(48-42)22-35-24(6)30(10-2)40(46-35)37(39(29)45-33)27-13-17-43-18-14-27/h13-22,45-46H,9-12H2,1-8H3/b33-21-,34-21-,35-22-,36-22-,39-37-,40-37-,41-38-,42-38-
InChIKeyXNRGNOUZWKJZQZ-SJRNHBOPSA-N
XLogP10.86
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.86
LogP ≤ 510.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin with MolForge

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Related Compounds

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
methyl 4-[13-(2-chloroethyl)-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-21,22-dihydroporphyrin-5-yl]benzoate
CID 11331674
2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate
CID 10770426
4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol
CID 137231820
benzyl 4-[13-ethenyl-3,7,17-triethyl-15-(4-methoxyphenyl)-2,8,12,18-tetramethyl-23,24-dihydroporphyrin-5-yl]benzoate
CID 11479832
40,46,49,55-tetraethyl-41,45,50,54-tetramethyl-8,11,14,25,28,31-hexaoxa-57,58,59,60-tetrazadecacyclo[36.9.9.139,42.144,47.148,51.153,56.02,7.015,20.019,24.032,37]hexaconta-1(47),2,4,6,15,17,19,21,23,32,34,36,38(56),39,41,43,45,48(58),49,51,53(57),54-docosaene
CID 11982674
5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin
CID 10985754
2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
CID 10650716
7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin
CID 15335798
2,3,7,8,12,13,17,18-octamethyl-15-phenyl-21,22-dihydroporphyrin
CID 12074461
4,9,14-triethyl-5,10,15-trimethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21,23-tridecaene
CID 102210129
2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin
CID 635582

Frequently Asked Questions

What is the IUPAC name of 3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin?
The IUPAC name of 3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin (CID 177423570) is 3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin.
What is the SMILES notation for 3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin?
The canonical SMILES for 3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin is CCC1=C(C)c2cc3[nH]c(c(CC)c3C)c(-c3ccncc3)c3[nH]c(cc4nc(c(-c5ccncc5)c1n2)C(CC)=C4C)c(C)c3CC.
What is the InChIKey of 3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin?
The InChIKey is XNRGNOUZWKJZQZ-SJRNHBOPSA-N. The full InChI is InChI=1S/C42H44N6/c1-9-29-23(5)33-21-34-25(7)31(11-3)41(47-34)38(28-15-19-44-20-16-28)42-32(12-4)26(8)36(48-42)22-35-24(6)30(10-2)40(46-35)37(39(29)45-33)27-13-17-43-18-14-27/h13-22,45-46H,9-12H2,1-8H3/b33-21-,34-21-,35-22-,36-22-,39-37-,40-37-,41-38-,42-38-.
What are the key properties of 3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin?
3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin has a molecular weight of 632.86 g/mol, XLogP of 10.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin is sourced from PubChem (CID 177423570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).