3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol

C39H48N4O — CID 135539177

IUPAC3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol
SMILESCCC1=C(CC)/C2=C/c3[nH]c(c(CC)c3CC)/C=C3\N=C(C(=CC=CO)C4=N/C(=C\C1=N2)C(CC)=C4CC)C(CC)=C3CC
InChIInChI=1S/C39H48N4O/c1-9-23-25(11-3)34-21-36-27(13-5)29(15-7)38(42-36)31(18-17-19-44)39-30(16-8)28(14-6)37(43-39)22-35-26(12-4)24(10-2)33(41-35)20-32(23)40-34/h17-22,40,44H,9-16H2,1-8H3/b19-17?,31-18?,33-20-,36-21-,37-22-
InChIKeyCNYFILFNMOKNPL-SZCMGURISA-N
MW588.84 g/mol
LogP10.43
Rot. Bonds9

About 3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol

3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol (PubChem CID 135539177) has the molecular formula C39H48N4O and a molecular weight of 588.84 g/mol. Its IUPAC name is 3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol.

Molecular Properties

Compound Name3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol
PubChem CID135539177
Molecular FormulaC39H48N4O
Molecular Weight588.84 g/mol
Exact Mass588.38
IUPAC Name3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol
SMILESCCC1=C(CC)/C2=C/c3[nH]c(c(CC)c3CC)/C=C3\N=C(C(=CC=CO)C4=N/C(=C\C1=N2)C(CC)=C4CC)C(CC)=C3CC
InChIInChI=1S/C39H48N4O/c1-9-23-25(11-3)34-21-36-27(13-5)29(15-7)38(42-36)31(18-17-19-44)39-30(16-8)28(14-6)37(43-39)22-35-26(12-4)24(10-2)33(41-35)20-32(23)40-34/h17-22,40,44H,9-16H2,1-8H3/b19-17?,31-18?,33-20-,36-21-,37-22-
InChIKeyCNYFILFNMOKNPL-SZCMGURISA-N
XLogP10.43
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.84
LogP ≤ 510.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one
CID 136786573
N-methyl-1-(2,3,7,8,12,13,17,18-octaethyl-3,24-dihydro-2H-porphyrin-5-ylidene)methanamine
CID 636120
methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
CID 135405154
(Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol
CID 146034824
[4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol
CID 137283963
5-chloro-3,3,7,8,12,13,17,18-octaethyl-21H-porphyrin-2-ol
CID 137271346
copper;2,3,5,7,8,10,12,13-octaethylporphyrin
CID 66663117
Magnesium,[2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphinato(2-)-N21,N22,N23,N24]-(SP-4-1)-
CID 6327391
5,9,10,14-tetraethyl-4,15-dimethyl-25,25-di(propan-2-yloxy)-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3(28),4,6,8,10,12,14,16(26),17,19,21,23-tridecaene
CID 10886634
2,7,8,12,13,17,18-heptaethyl-3-methyl-1,23-dihydroporphyrin
CID 161120870
(13Z,23Z)-4,7,12,16,21,25-hexaethyl-3,8,11,17,20,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(27),2,4,6,8,10(30),11,13,15(29),16,19,21,23,25-tetradecaen-18-ol
CID 177458232
(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 3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol?
The IUPAC name of 3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol (CID 135539177) is 3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol.
What is the SMILES notation for 3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol?
The canonical SMILES for 3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol is CCC1=C(CC)/C2=C/c3[nH]c(c(CC)c3CC)/C=C3\N=C(C(=CC=CO)C4=N/C(=C\C1=N2)C(CC)=C4CC)C(CC)=C3CC.
What is the InChIKey of 3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol?
The InChIKey is CNYFILFNMOKNPL-SZCMGURISA-N. The full InChI is InChI=1S/C39H48N4O/c1-9-23-25(11-3)34-21-36-27(13-5)29(15-7)38(42-36)31(18-17-19-44)39-30(16-8)28(14-6)37(43-39)22-35-26(12-4)24(10-2)33(41-35)20-32(23)40-34/h17-22,40,44H,9-16H2,1-8H3/b19-17?,31-18?,33-20-,36-21-,37-22-.
What are the key properties of 3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol?
3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol has a molecular weight of 588.84 g/mol, XLogP of 10.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol is sourced from PubChem (CID 135539177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).