4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol

C44H46N4O2 — CID 137231820

IUPAC4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol
SMILESCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1ccc(O)cc1)c1nc(cc3[nH]c(c(C)c3CC)c2-c2ccc(O)cc2)C(CC)=C1C
InChIInChI=1S/C44H46N4O2/c1-9-31-23(5)41-39(27-13-17-29(49)18-14-27)42-25(7)33(11-3)37(47-42)22-38-34(12-4)26(8)44(48-38)40(28-15-19-30(50)20-16-28)43-24(6)32(10-2)36(46-43)21-35(31)45-41/h13-22,45,48-50H,9-12H2,1-8H3/b35-21-,36-21-,37-22-,38-22-,41-39-,42-39-,43-40-,44-40-
InChIKeyDYWUCOOBFXKVKE-SVOHXFSLSA-N
MW662.88 g/mol
LogP11.48
Rot. Bonds6

About 4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol

4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 137231820) has the molecular formula C44H46N4O2 and a molecular weight of 662.88 g/mol. Its IUPAC name is 4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol
PubChem CID137231820
Molecular FormulaC44H46N4O2
Molecular Weight662.88 g/mol
Exact Mass662.36
IUPAC Name4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol
SMILESCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1ccc(O)cc1)c1nc(cc3[nH]c(c(C)c3CC)c2-c2ccc(O)cc2)C(CC)=C1C
InChIInChI=1S/C44H46N4O2/c1-9-31-23(5)41-39(27-13-17-29(49)18-14-27)42-25(7)33(11-3)37(47-42)22-38-34(12-4)26(8)44(48-38)40(28-15-19-30(50)20-16-28)43-24(6)32(10-2)36(46-43)21-35(31)45-41/h13-22,45,48-50H,9-12H2,1-8H3/b35-21-,36-21-,37-22-,38-22-,41-39-,42-39-,43-40-,44-40-
InChIKeyDYWUCOOBFXKVKE-SVOHXFSLSA-N
XLogP11.48
TPSA97.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.88
LogP ≤ 511.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
CID 10650716
5-(3,5-ditert-butylphenyl)-2,8,12,18-tetraethyl-15-(4-iodophenyl)-3,7,13,17-tetramethyl-21,22-dihydroporphyrin
CID 10985754
2-[15-[4-(dimethylamino)phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]anthracene-9,10-dione
CID 136859423
methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate
CID 135578098
2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin
CID 635582
3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136756470
2,8,12,13,17,18-hexaethyl-5-[8-(2,8,12,13,17,18-hexaethyl-3,7-dimethyl-21,23-dihydroporphyrin-5-yl)anthracen-1-yl]-3,7-dimethyl-21,23-dihydroporphyrin
CID 136882107
2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-23,24-dihydro-21H-porphyrin-5-imine
CID 136851358
26,28-dimethoxy-11-nitro-23-(2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-25,27-diol
CID 136884107
5-[4-(3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin-5-yl)phenyl]-3,7-diethyl-13,17-dihexyl-2,8,12,18-tetramethyl-21,23-dihydroporphyrin
CID 136717757
4-(2,8-diethyl-3,7,13,17-tetramethyl-12,18-dipropyl-23,24-dihydroporphyrin-5-yl)benzoic acid
CID 101041340
45,49,54,58-tetraethyl-44,50,53,59-tetramethyl-6,9,12,15,26,29,32,35-octaoxa-61,62,63,64-tetrazadecacyclo[40.9.9.22,5.143,46.148,51.152,55.157,60.016,21.020,25.036,41]hexahexaconta-1(51),2(66),3,5(65),16,18,20,22,24,36,38,40,42,44,46(64),47,49,52,54,56,58,60-docosaene
CID 11983119

Frequently Asked Questions

What is the IUPAC name of 4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol?
The IUPAC name of 4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol (CID 137231820) is 4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol.
What is the SMILES notation for 4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol?
The canonical SMILES for 4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol is CCC1=C(C)c2nc1cc1[nH]c(c(C)c1CC)c(-c1ccc(O)cc1)c1nc(cc3[nH]c(c(C)c3CC)c2-c2ccc(O)cc2)C(CC)=C1C.
What is the InChIKey of 4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol?
The InChIKey is DYWUCOOBFXKVKE-SVOHXFSLSA-N. The full InChI is InChI=1S/C44H46N4O2/c1-9-31-23(5)41-39(27-13-17-29(49)18-14-27)42-25(7)33(11-3)37(47-42)22-38-34(12-4)26(8)44(48-38)40(28-15-19-30(50)20-16-28)43-24(6)32(10-2)36(46-43)21-35(31)45-41/h13-22,45,48-50H,9-12H2,1-8H3/b35-21-,36-21-,37-22-,38-22-,41-39-,42-39-,43-40-,44-40-.
What are the key properties of 4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol?
4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol has a molecular weight of 662.88 g/mol, XLogP of 11.48, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 137231820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).