(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin

C36H48N4 — CID 15886626

IUPAC(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin
SMILESCCC1=C(CC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)[C@@H](CC)[C@@H]4CC)c(CC)c3CC
InChIInChI=1S/C36H48N4/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/h17-22,38-39H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-/t21-,22-/m0/s1
InChIKeySPQXFTYGDNWOFE-RKFGLQMSSA-N
MW536.81 g/mol
LogP9.98
Rot. Bonds8

About (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin

(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin (PubChem CID 15886626) has the molecular formula C36H48N4 and a molecular weight of 536.81 g/mol. Its IUPAC name is (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin.

Molecular Properties

Compound Name(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin
PubChem CID15886626
Molecular FormulaC36H48N4
Molecular Weight536.81 g/mol
Exact Mass536.39
IUPAC Name(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin
SMILESCCC1=C(CC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)[C@@H](CC)[C@@H]4CC)c(CC)c3CC
InChIInChI=1S/C36H48N4/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/h17-22,38-39H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-/t21-,22-/m0/s1
InChIKeySPQXFTYGDNWOFE-RKFGLQMSSA-N
XLogP9.98
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.81
LogP ≤ 59.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R,7S,8S)-2,3,7,8,12,13,17,18-octaethyl-2,3,7,8,23,24-hexahydroporphyrin
CID 164679708
2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin;platinum
CID 154702828
copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 135742550
(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
formaldehyde;2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin;ruthenium
CID 87387789
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
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
3,7-bis(ethenyl)-2,8,12,13,17,18-hexaethyl-21,22-dihydroporphyrin
CID 177401899
2,3,7,8,12,13,17,18-octaethyl-23-phenyl-21H-porphyrin
CID 86027740
2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin
CID 177485733
2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin
CID 100952744

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin?
The IUPAC name of (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin (CID 15886626) is (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin.
What is the SMILES notation for (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin?
The canonical SMILES for (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin is CCC1=C(CC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC)c5CC)[C@@H](CC)[C@@H]4CC)c(CC)c3CC.
What is the InChIKey of (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin?
The InChIKey is SPQXFTYGDNWOFE-RKFGLQMSSA-N. The full InChI is InChI=1S/C36H48N4/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/h17-22,38-39H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-/t21-,22-/m0/s1.
What are the key properties of (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin?
(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin has a molecular weight of 536.81 g/mol, XLogP of 9.98, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,22,24-tetrahydroporphyrin is sourced from PubChem (CID 15886626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).