(1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one

C36H46N4O2 — CID 177445940

IUPAC(1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one
SMILESCCC1=C(C)/C2=C/c3[nH]c(c(C)c3CC)C(O)(C(C)(C)C)c3[nH]c(c(CC)c3C)/C=C3\N=C(C(=O)C1=N2)C(CC)=C3C
InChIInChI=1S/C36H46N4O2/c1-12-22-20(7)33-36(42,35(9,10)11)34-21(8)23(13-2)29(40-34)17-27-19(6)25(15-4)31(38-27)32(41)30-24(14-3)18(5)26(37-30)16-28(22)39-33/h16-17,39-40,42H,12-15H2,1-11H3/b26-16-,27-17-
InChIKeyNACXFWFLVCJLGJ-OTMNIUQESA-N
MW566.79 g/mol
LogP7.99
Rot. Bonds4

About (1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one

(1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one (PubChem CID 177445940) has the molecular formula C36H46N4O2 and a molecular weight of 566.79 g/mol. Its IUPAC name is (1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one.

Molecular Properties

Compound Name(1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one
PubChem CID177445940
Molecular FormulaC36H46N4O2
Molecular Weight566.79 g/mol
Exact Mass566.36
IUPAC Name(1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one
SMILESCCC1=C(C)/C2=C/c3[nH]c(c(C)c3CC)C(O)(C(C)(C)C)c3[nH]c(c(CC)c3C)/C=C3\N=C(C(=O)C1=N2)C(CC)=C3C
InChIInChI=1S/C36H46N4O2/c1-12-22-20(7)33-36(42,35(9,10)11)34-21(8)23(13-2)29(40-34)17-27-19(6)25(15-4)31(38-27)32(41)30-24(14-3)18(5)26(37-30)16-28(22)39-33/h16-17,39-40,42H,12-15H2,1-11H3/b26-16-,27-17-
InChIKeyNACXFWFLVCJLGJ-OTMNIUQESA-N
XLogP7.99
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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
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
2,3,7,8,12,13,17,18-octaethyl-15-(hydroxymethylidene)-21,22-dihydroporphyrin-5-one
CID 136786573
3-[(22Z)-4,7,12,25-tetraethyl-20-(2-methoxyethyl)-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2,6,8,10,12,14,16,18(29),19(28),20,22,24-tridecaen-17-yl]propan-1-ol
CID 70866487
5,9-diethyl-14,16,20,22-tetramethoxy-4,10-dimethyl-25,26-diazapentacyclo[17.3.1.13,6.18,11.113,17]hexacosa-1(23),2,4,6,8(25),9,11,13(24),14,16,19,21-dodecaen-18-one;2,2,2-trifluoroacetic acid
CID 72701065
3-(2,3,7,8,12,13,17,18-octaethyl-23H-porphyrin-5-ylidene)prop-1-en-1-ol
CID 135539177
platinum;(4Z,10Z,15Z,19Z)-2,7,12,17-tetraethyl-3,8,13,18,21-pentamethyl-22,24-dihydro-1H-porphyrin
CID 143829005
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
(Z)-(10,14,15,19-tetraethyl-9,20-dimethyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16,18(21),19-undecaen-4-ylidene)methanol
CID 135746139
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
3-[20-(2-carboxyethyl)-4,7,12,25-tetraethyl-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2(32),3,5,7,9(31),10,12,14,16,18,20,22,24-tetradecaen-17-yl]propanoic acid
CID 59435260

Frequently Asked Questions

What is the IUPAC name of (1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one?
The IUPAC name of (1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one (CID 177445940) is (1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one.
What is the SMILES notation for (1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one?
The canonical SMILES for (1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one is CCC1=C(C)/C2=C/c3[nH]c(c(C)c3CC)C(O)(C(C)(C)C)c3[nH]c(c(CC)c3C)/C=C3\N=C(C(=O)C1=N2)C(CC)=C3C.
What is the InChIKey of (1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one?
The InChIKey is NACXFWFLVCJLGJ-OTMNIUQESA-N. The full InChI is InChI=1S/C36H46N4O2/c1-12-22-20(7)33-36(42,35(9,10)11)34-21(8)23(13-2)29(40-34)17-27-19(6)25(15-4)31(38-27)32(41)30-24(14-3)18(5)26(37-30)16-28(22)39-33/h16-17,39-40,42H,12-15H2,1-11H3/b26-16-,27-17-.
What are the key properties of (1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one?
(1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one has a molecular weight of 566.79 g/mol, XLogP of 7.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,9Z)-15-tert-butyl-3,7,12,18-tetraethyl-15-hydroxy-2,8,13,17-tetramethyl-23,24-dihydroporphyrin-5-one is sourced from PubChem (CID 177445940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).