(2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol

C34H42N4O2 — CID 137271343

IUPAC(2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=C(O)[C@](O)(CC)/C(=C/C5=N/C(=C\C1=N2)C(CC)=C5CC)N4)C(CC)=C3CC
InChIInChI=1S/C34H42N4O2/c1-8-19-20(9-2)26-16-28-23(12-5)24(13-6)30(37-28)18-32-34(40,14-7)33(39)31(38-32)17-29-22(11-4)21(10-3)27(36-29)15-25(19)35-26/h15-18,38-40H,8-14H2,1-7H3/b25-15-,28-16-,29-17-,32-18-/t34-/m0/s1
InChIKeyQLRWVAXUVIDHCJ-NDIWYJOPSA-N
MW538.74 g/mol
LogP7.76
Rot. Bonds7

About (2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol

(2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol (PubChem CID 137271343) has the molecular formula C34H42N4O2 and a molecular weight of 538.74 g/mol. Its IUPAC name is (2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol.

Molecular Properties

Compound Name(2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol
PubChem CID137271343
Molecular FormulaC34H42N4O2
Molecular Weight538.74 g/mol
Exact Mass538.33
IUPAC Name(2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=C(O)[C@](O)(CC)/C(=C/C5=N/C(=C\C1=N2)C(CC)=C5CC)N4)C(CC)=C3CC
InChIInChI=1S/C34H42N4O2/c1-8-19-20(9-2)26-16-28-23(12-5)24(13-6)30(37-28)18-32-34(40,14-7)33(39)31(38-32)17-29-22(11-4)21(10-3)27(36-29)15-25(19)35-26/h15-18,38-40H,8-14H2,1-7H3/b25-15-,28-16-,29-17-,32-18-/t34-/m0/s1
InChIKeyQLRWVAXUVIDHCJ-NDIWYJOPSA-N
XLogP7.76
TPSA89.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.74
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol
CID 137271346
Magnesium,[2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphinato(2-)-N21,N22,N23,N24]-(SP-4-1)-
CID 6327391
methyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate
CID 135518819
3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol
CID 135539177
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
2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin
CID 161120870
2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin
CID 67673633
CID 53388707
CID 53388707
copper;2,3,5,7,8,10,12,13-octaethylporphyrin
CID 66663117
3-[(3R,21R,22S)-16-ethenyl-11-ethyl-3,4,21-trihydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
CID 137098959
2-ethyl-3-methylporphyrin
CID 67743305
N-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine
CID 636120

Frequently Asked Questions

What is the IUPAC name of (2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol?
The IUPAC name of (2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol (CID 137271343) is (2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol.
What is the SMILES notation for (2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol?
The canonical SMILES for (2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol is CCC1=C(CC)/C2=C/C3=N/C(=C\C4=C(O)[C@](O)(CC)/C(=C/C5=N/C(=C\C1=N2)C(CC)=C5CC)N4)C(CC)=C3CC.
What is the InChIKey of (2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol?
The InChIKey is QLRWVAXUVIDHCJ-NDIWYJOPSA-N. The full InChI is InChI=1S/C34H42N4O2/c1-8-19-20(9-2)26-16-28-23(12-5)24(13-6)30(37-28)18-32-34(40,14-7)33(39)31(38-32)17-29-22(11-4)21(10-3)27(36-29)15-25(19)35-26/h15-18,38-40H,8-14H2,1-7H3/b25-15-,28-16-,29-17-,32-18-/t34-/m0/s1.
What are the key properties of (2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol?
(2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol has a molecular weight of 538.74 g/mol, XLogP of 7.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol is sourced from PubChem (CID 137271343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).