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

C86H110N8 — CID 136717757

IUPAC5-[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
SMILESCCCCCCC1=C(C)c2cc3[nH]c(c(CC)c3C)c(-c3ccc(-c4c5nc(cc6[nH]c(cc7nc(cc8[nH]c4c(CC)c8C)C(C)=C7CCCCCC)c(CCCCCC)c6C)C(C)=C5CC)cc3)c3nc(cc4[nH]c(cc1n2)c(CCCCCC)c4C)C(C)=C3CC
InChIInChI=1S/C86H110N8/c1-17-25-29-33-37-65-55(13)69-45-73-51(9)61(21-5)83(91-73)81(84-62(22-6)52(10)74(92-84)46-70-56(14)66(38-34-30-26-18-2)78(88-70)49-77(65)87-69)59-41-43-60(44-42-59)82-85-63(23-7)53(11)75(93-85)47-71-57(15)67(39-35-31-27-19-3)79(89-71)50-80-68(40-36-32-28-20-4)58(16)72(90-80)48-76-54(12)64(24-8)86(82)94-76/h41-50,87,89,92,94H,17-40H2,1-16H3/b69-45-,70-46-,71-47-,72-48-,73-45-,74-46-,75-47-,76-48-,77-49-,78-49-,79-50-,80-50-,83-81-,84-81-,85-82-,86-82-
InChIKeyWZSXESLAGXGSBD-AWFLYYMVSA-N
MW1255.88 g/mol
LogP25.36
Rot. Bonds26

About 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

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 (PubChem CID 136717757) has the molecular formula C86H110N8 and a molecular weight of 1255.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID136717757
Molecular FormulaC86H110N8
Molecular Weight1255.88 g/mol
Exact Mass1254.89
IUPAC Name5-[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
SMILESCCCCCCC1=C(C)c2cc3[nH]c(c(CC)c3C)c(-c3ccc(-c4c5nc(cc6[nH]c(cc7nc(cc8[nH]c4c(CC)c8C)C(C)=C7CCCCCC)c(CCCCCC)c6C)C(C)=C5CC)cc3)c3nc(cc4[nH]c(cc1n2)c(CCCCCC)c4C)C(C)=C3CC
InChIInChI=1S/C86H110N8/c1-17-25-29-33-37-65-55(13)69-45-73-51(9)61(21-5)83(91-73)81(84-62(22-6)52(10)74(92-84)46-70-56(14)66(38-34-30-26-18-2)78(88-70)49-77(65)87-69)59-41-43-60(44-42-59)82-85-63(23-7)53(11)75(93-85)47-71-57(15)67(39-35-31-27-19-3)79(89-71)50-80-68(40-36-32-28-20-4)58(16)72(90-80)48-76-54(12)64(24-8)86(82)94-76/h41-50,87,89,92,94H,17-40H2,1-16H3/b69-45-,70-46-,71-47-,72-48-,73-45-,74-46-,75-47-,76-48-,77-49-,78-49-,79-50-,80-50-,83-81-,84-81-,85-82-,86-82-
InChIKeyWZSXESLAGXGSBD-AWFLYYMVSA-N
XLogP25.36
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.88
LogP ≤ 525.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

10-(4-bromophenyl)-3,7,8,12,13,17-hexamethyl-2,18-dipentyl-21,22-dihydroporphyrin
CID 177471691
3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-5,15-dipyridin-4-yl-21,22-dihydroporphyrin
CID 177423570
3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin
CID 86190122
2,3,7,8,12,13,17,18-octaethyl-15-hexyl-10-phenyl-21,22-dihydroporphyrin
CID 10919738
3-(2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-phenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136756470
5-(3,5-didodecoxyphenyl)-15-[7-[15-(3,5-didodecoxyphenyl)-2,8,12,18-tetradodecyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]naphthalen-2-yl]-2,8,12,18-tetradodecyl-3,7,13,17-tetramethyl-21,23-dihydroporphyrin
CID 101384471
2-(3,7,13,17-tetraethyl-2,8,12,18-tetramethyl-15-phenyl-23,24-dihydroporphyrin-5-yl)ethyl acetate
CID 10770426
4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol
CID 137231820
9,18,30,39-tetrabutyl-13,14,34,35-tetraethyl-8,19,29,40-tetramethyl-43,44,45,46,47,48,49,50-octazaundecacyclo[24.16.1.15,22.17,10.112,15.117,20.128,31.133,36.138,41.02,25.04,23]pentaconta-1(42),2(25),3,5,7(50),8,10,12,14,16,18,20(48),21,23,26,28(46),29,31,33,35,37,39,41(44)-tricosaene
CID 136732062
2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 101172911
methyl 4-[7,8,12,13-tetraethyl-18-(4-methoxy-4-oxobutyl)-10-[2-(2-methoxy-2-oxoethyl)phenyl]-3,17-dimethyl-21,23-dihydroporphyrin-2-yl]butanoate
CID 173488074
2,3,7,8,12,13,17,18-octaethyl-10-hexyl-15,20-diphenyl-21,22-dihydroporphyrin
CID 10557419

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC1=C(C)c2cc3[nH]c(c(CC)c3C)c(-c3ccc(-c4c5nc(cc6[nH]c(cc7nc(cc8[nH]c4c(CC)c8C)C(C)=C7CCCCCC)c(CCCCCC)c6C)C(C)=C5CC)cc3)c3nc(cc4[nH]c(cc1n2)c(CCCCCC)c4C)C(C)=C3CC.
What is the InChIKey of 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?
The InChIKey is WZSXESLAGXGSBD-AWFLYYMVSA-N. The full InChI is InChI=1S/C86H110N8/c1-17-25-29-33-37-65-55(13)69-45-73-51(9)61(21-5)83(91-73)81(84-62(22-6)52(10)74(92-84)46-70-56(14)66(38-34-30-26-18-2)78(88-70)49-77(65)87-69)59-41-43-60(44-42-59)82-85-63(23-7)53(11)75(93-85)47-71-57(15)67(39-35-31-27-19-3)79(89-71)50-80-68(40-36-32-28-20-4)58(16)72(90-80)48-76-54(12)64(24-8)86(82)94-76/h41-50,87,89,92,94H,17-40H2,1-16H3/b69-45-,70-46-,71-47-,72-48-,73-45-,74-46-,75-47-,76-48-,77-49-,78-49-,79-50-,80-50-,83-81-,84-81-,85-82-,86-82-.
What are the key properties of 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?
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 has a molecular weight of 1255.88 g/mol, XLogP of 25.36, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136717757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).