(2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin

C36H50N4 — CID 164679708

IUPAC(2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin
SMILESCCc1c(CC)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)[C@@H](CC)[C@@H]5CC)[C@H](CC)[C@@H]4CC)c(CC)c3CC
InChIInChI=1S/C36H50N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-24,39-40H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-/t21-,22-,23+,24-/m0/s1
InChIKeyWJEBVXOVAKCEFU-VPMOGRRWSA-N
MW538.82 g/mol
LogP9.94
Rot. Bonds8

About (2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin

(2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin (PubChem CID 164679708) has the molecular formula C36H50N4 and a molecular weight of 538.82 g/mol. Its IUPAC name is (2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin.

Molecular Properties

Compound Name(2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin
PubChem CID164679708
Molecular FormulaC36H50N4
Molecular Weight538.82 g/mol
Exact Mass538.40
IUPAC Name(2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin
SMILESCCc1c(CC)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)[C@@H](CC)[C@@H]5CC)[C@H](CC)[C@@H]4CC)c(CC)c3CC
InChIInChI=1S/C36H50N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-24,39-40H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-/t21-,22-,23+,24-/m0/s1
InChIKeyWJEBVXOVAKCEFU-VPMOGRRWSA-N
XLogP9.94
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin with MolForge

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Related Compounds

(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin
CID 15886626
(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin
CID 177423611
copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 135742550
2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin;platinum
CID 154702828
formaldehyde;2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin;ruthenium
CID 87387789
4,5,11,12,16,17,23,24-octaethyl-25,26,27,28-tetrazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-1(25),2,4,6(28),7,9,11,13,15,17,19,21,23-tridecaene
CID 14775595
2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one
CID 173381578
2,3,7,8,12,13,18-heptaethyl-17-heptyl-21,22-dihydroporphyrin
CID 153425392
7,8,12,13-tetraethyl-2,3,17,18-tetramethyl-22,23-dihydro-21H-corrin
CID 15335798
2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin
CID 100952744
2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin
CID 635582
3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin
CID 177401899

Frequently Asked Questions

What is the IUPAC name of (2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin?
The IUPAC name of (2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin (CID 164679708) is (2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin.
What is the SMILES notation for (2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin?
The canonical SMILES for (2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin is CCc1c(CC)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)[C@@H](CC)[C@@H]5CC)[C@H](CC)[C@@H]4CC)c(CC)c3CC.
What is the InChIKey of (2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin?
The InChIKey is WJEBVXOVAKCEFU-VPMOGRRWSA-N. The full InChI is InChI=1S/C36H50N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-24,39-40H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-/t21-,22-,23+,24-/m0/s1.
What are the key properties of (2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin?
(2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin has a molecular weight of 538.82 g/mol, XLogP of 9.94, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin is sourced from PubChem (CID 164679708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).