2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin

C35H44N4 — CID 161120870

IUPAC2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin
SMILESCCC1=C(CC)C2=NC1=CC1=NC(C=C3N=C(C=c4[nH]c(c(CC)c4CC)=C2)C(CC)=C3CC)C(CC)=C1C
InChIInChI=1S/C35H44N4/c1-9-21-20(8)28-16-30-22(10-2)23(11-3)32(37-30)18-34-26(14-6)27(15-7)35(39-34)19-33-25(13-5)24(12-4)31(38-33)17-29(21)36-28/h16-19,29,39H,9-15H2,1-8H3
InChIKeyOZLFBUICYNLQKV-UHFFFAOYSA-N
MW520.77 g/mol
LogP7.17
Rot. Bonds7

About 2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin

2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin (PubChem CID 161120870) has the molecular formula C35H44N4 and a molecular weight of 520.77 g/mol. Its IUPAC name is 2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin.

Molecular Properties

Compound Name2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin
PubChem CID161120870
Molecular FormulaC35H44N4
Molecular Weight520.77 g/mol
Exact Mass520.36
IUPAC Name2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin
SMILESCCC1=C(CC)C2=NC1=CC1=NC(C=C3N=C(C=c4[nH]c(c(CC)c4CC)=C2)C(CC)=C3CC)C(CC)=C1C
InChIInChI=1S/C35H44N4/c1-9-21-20(8)28-16-30-22(10-2)23(11-3)32(37-30)18-34-26(14-6)27(15-7)35(39-34)19-33-25(13-5)24(12-4)31(38-33)17-29(21)36-28/h16-19,29,39H,9-15H2,1-8H3
InChIKeyOZLFBUICYNLQKV-UHFFFAOYSA-N
XLogP7.17
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.77
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

platinum;(4Z,10Z,15Z,19Z)-2,7,12,17-tetraethyl-3,8,13,18,21-pentamethyl-22,24-dihydro-1H-porphyrin
CID 143829005
(Z)-(10,14,15,19-tetraethyl-9,20-dimethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ylidene)methanol
CID 135746139
(10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-22-phenyl-21,24-dihydro-5H-porphyrin
CID 177476952
Magnesium,[2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphinato(2-)-N21,N22,N23,N24]-(SP-4-1)-
CID 6327391
3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol
CID 135539177
(4Z,10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1H-porphyrin-21,22,24-triide;palladium
CID 59413512
4,5,9,10,14,15,19,20-octaethyl-22-hydroxy-22-methyl-21,23,24,25-tetraza-22-phosphoniahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
CID 10876218
2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin
CID 67673633
3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid
CID 59071231
5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol
CID 137271346
(9Z,15Z)-2,3,7,8,12,13,17,18-octaethyl-21,22,23,24-tetrahydroporphyrin
CID 162179968
(2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol
CID 137271343

Frequently Asked Questions

What is the IUPAC name of 2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin?
The IUPAC name of 2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin (CID 161120870) is 2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin.
What is the SMILES notation for 2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin?
The canonical SMILES for 2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin is CCC1=C(CC)C2=NC1=CC1=NC(C=C3N=C(C=c4[nH]c(c(CC)c4CC)=C2)C(CC)=C3CC)C(CC)=C1C.
What is the InChIKey of 2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin?
The InChIKey is OZLFBUICYNLQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4/c1-9-21-20(8)28-16-30-22(10-2)23(11-3)32(37-30)18-34-26(14-6)27(15-7)35(39-34)19-33-25(13-5)24(12-4)31(38-33)17-29(21)36-28/h16-19,29,39H,9-15H2,1-8H3.
What are the key properties of 2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin?
2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin has a molecular weight of 520.77 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin is sourced from PubChem (CID 161120870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).