[4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol

C43H50N4O — CID 137283963

IUPAC[4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol
SMILESCCCCC1=C(C)C2=N/C1=C\c1[nH]c(c(C)c1CCCC)/C=C1\N=C(C(C)=C1CC)C(=c1ccc(=CO)cc1)C1=N/C(=C\2)C(CC)=C1C
InChIInChI=1S/C43H50N4O/c1-9-13-15-33-25(5)35-21-37-31(11-3)27(7)42(46-37)41(30-19-17-29(24-48)18-20-30)43-28(8)32(12-4)38(47-43)22-36-26(6)34(16-14-10-2)40(45-36)23-39(33)44-35/h17-24,44,48H,9-16H2,1-8H3/b29-24-,37-21-,38-22-,40-23-,41-30-
InChIKeyDXQXLMNODGSHNG-GDIBOZCQSA-N
MW638.90 g/mol
LogP9.72
Rot. Bonds8

About [4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol

[4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol (PubChem CID 137283963) has the molecular formula C43H50N4O and a molecular weight of 638.90 g/mol. Its IUPAC name is [4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol.

Molecular Properties

Compound Name[4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol
PubChem CID137283963
Molecular FormulaC43H50N4O
Molecular Weight638.90 g/mol
Exact Mass638.40
IUPAC Name[4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol
SMILESCCCCC1=C(C)C2=N/C1=C\c1[nH]c(c(C)c1CCCC)/C=C1\N=C(C(C)=C1CC)C(=c1ccc(=CO)cc1)C1=N/C(=C\2)C(CC)=C1C
InChIInChI=1S/C43H50N4O/c1-9-13-15-33-25(5)35-21-37-31(11-3)27(7)42(46-37)41(30-19-17-29(24-48)18-20-30)43-28(8)32(12-4)38(47-43)22-36-26(6)34(16-14-10-2)40(45-36)23-39(33)44-35/h17-24,44,48H,9-16H2,1-8H3/b29-24-,37-21-,38-22-,40-23-,41-30-
InChIKeyDXQXLMNODGSHNG-GDIBOZCQSA-N
XLogP9.72
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.90
LogP ≤ 59.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
CID 135405154
25,25-diethoxy-5,14-diethyl-4,15-dimethyl-9,10-diphenyl-26,27,28-triazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16(26),17,19,21,23-tridecaene
CID 135427375
3-[10-(6-amino-1-hydroxyhexylidene)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid
CID 173332723
3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol
CID 135539177
3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-10-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid
CID 173375040
2,18-bis(3-bromopropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin
CID 67673633
(Z)-(3,7,12,18-tetraethyl-2,8,13,17-tetramethyl-15-phenyl-23H-porphyrin-5-ylidene)methanol
CID 146034824
methyl 3-[(19Z,21S,22S)-11,16-diethyl-19-(hydroxymethylidene)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,12,14,16,18(24),20(23)-decaen-22-yl]propanoate
CID 135548263
(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
platinum;(4Z,10Z,15Z,19Z)-2,7,12,17-tetraethyl-3,8,13,18,21-pentamethyl-22,24-dihydro-1H-porphyrin
CID 143829005
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
methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
CID 135547564

Frequently Asked Questions

What is the IUPAC name of [4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol?
The IUPAC name of [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) is [4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol.
What is the SMILES notation for [4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol?
The canonical SMILES for [4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol is CCCCC1=C(C)C2=N/C1=C\c1[nH]c(c(C)c1CCCC)/C=C1\N=C(C(C)=C1CC)C(=c1ccc(=CO)cc1)C1=N/C(=C\2)C(CC)=C1C.
What is the InChIKey of [4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol?
The InChIKey is DXQXLMNODGSHNG-GDIBOZCQSA-N. The full InChI is InChI=1S/C43H50N4O/c1-9-13-15-33-25(5)35-21-37-31(11-3)27(7)42(46-37)41(30-19-17-29(24-48)18-20-30)43-28(8)32(12-4)38(47-43)22-36-26(6)34(16-14-10-2)40(45-36)23-39(33)44-35/h17-24,44,48H,9-16H2,1-8H3/b29-24-,37-21-,38-22-,40-23-,41-30-.
What are the key properties of [4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol?
[4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol has a molecular weight of 638.90 g/mol, XLogP of 9.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol is sourced from PubChem (CID 137283963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).