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

C82H90N8 — CID 136882107

IUPAC2,8,12,13,17,18-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
SMILESCCC1=C(CC)c2cc3[nH]c(c(C)c3CC)c(-c3cccc4cc5cccc(-c6c7nc(cc8[nH]c(cc9nc(cc%10[nH]c6c(C)c%10CC)C(CC)=C9CC)c(CC)c8CC)C(CC)=C7C)c5cc34)c3nc(cc4[nH]c(cc1n2)c(CC)c4CC)C(CC)=C3C
InChIInChI=1S/C82H90N8/c1-17-49-43(13)79-77(80-44(14)50(18-2)66(88-80)38-70-54(22-6)58(26-10)74(84-70)41-73-57(25-9)53(21-5)69(83-73)37-65(49)87-79)61-33-29-31-47-35-48-32-30-34-62(64(48)36-63(47)61)78-81-45(15)51(19-3)67(89-81)39-71-55(23-7)59(27-11)75(85-71)42-76-60(28-12)56(24-8)72(86-76)40-68-52(20-4)46(16)82(78)90-68/h29-42,83,85,88,90H,17-28H2,1-16H3/b65-37-,66-38-,67-39-,68-40-,69-37-,70-38-,71-39-,72-40-,73-41-,74-41-,75-42-,76-42-,79-77-,80-77-,81-78-,82-78-
InChIKeyRBCANRBAOCGAHV-PLFUZHQESA-N
MW1187.68 g/mol
LogP22.72
Rot. Bonds14

About 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

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 (PubChem CID 136882107) has the molecular formula C82H90N8 and a molecular weight of 1187.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,8,12,13,17,18-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
PubChem CID136882107
Molecular FormulaC82H90N8
Molecular Weight1187.68 g/mol
Exact Mass1186.73
IUPAC Name2,8,12,13,17,18-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
SMILESCCC1=C(CC)c2cc3[nH]c(c(C)c3CC)c(-c3cccc4cc5cccc(-c6c7nc(cc8[nH]c(cc9nc(cc%10[nH]c6c(C)c%10CC)C(CC)=C9CC)c(CC)c8CC)C(CC)=C7C)c5cc34)c3nc(cc4[nH]c(cc1n2)c(CC)c4CC)C(CC)=C3C
InChIInChI=1S/C82H90N8/c1-17-49-43(13)79-77(80-44(14)50(18-2)66(88-80)38-70-54(22-6)58(26-10)74(84-70)41-73-57(25-9)53(21-5)69(83-73)37-65(49)87-79)61-33-29-31-47-35-48-32-30-34-62(64(48)36-63(47)61)78-81-45(15)51(19-3)67(89-81)39-71-55(23-7)59(27-11)75(85-71)42-76-60(28-12)56(24-8)72(86-76)40-68-52(20-4)46(16)82(78)90-68/h29-42,83,85,88,90H,17-28H2,1-16H3/b65-37-,66-38-,67-39-,68-40-,69-37-,70-38-,71-39-,72-40-,73-41-,74-41-,75-42-,76-42-,79-77-,80-77-,81-78-,82-78-
InChIKeyRBCANRBAOCGAHV-PLFUZHQESA-N
XLogP22.72
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.68
LogP ≤ 522.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

9,14,18,37,41,46-hexaethyl-8,13,19,25,27,30,36,42,47-nonamethyl-23,32,59,60,61,62,63,64-octazatetradecacyclo[52.3.1.17,10.112,15.117,20.135,38.140,43.145,48.05,57.06,24.022,26.029,33.031,49.050,55]tetrahexaconta-1(57),2,4,6(24),7,9,11,13,15(63),16,18,20,22,25,29(33),30,34,36,38(61),39,41,43,45(59),46,48,50,52,54(58),55-nonacosaene
CID 136634773
5,9,14,18-tetraethyl-4,10,13,19-tetramethyl-34,36,37,38,39-pentazanonacyclo[20.11.1.13,6.18,11.112,15.117,20.124,28.023,33.032,35]nonatriaconta-1(33),2,4,6(39),7,9,11,13,15,17(36),18,20,22,24,26,28(35),29,31-octadecaene
CID 136882036
2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
CID 10650716
methyl 2-[2,8,12,18-tetraethyl-15-(2-methoxycarbonylphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]benzoate
CID 135578098
2,3,7,8,12,13,17,18-octaethyl-5-phenanthren-9-yl-21,23-dihydroporphyrin
CID 136824566
4-[2,8,12,18-tetraethyl-15-(4-hydroxyphenyl)-3,7,13,17-tetramethyl-21,23-dihydroporphyrin-5-yl]phenol
CID 137231820
tricopper;dizinc;5-[9,9-dimethyl-5-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-22,24-diid-5-yl)xanthen-4-yl]-2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-22,24-diide;2,8,13,17-tetraethyl-3,7,12,18-tetramethyl-5-[8-(2,8,13,17-tetraethyl-3,7,12,18-tetramethyl-21,23-dihydroporphyrin-5-yl)anthracen-1-yl]porphyrin-22,24-diide;2,8,13,17-tetraethyl-3,7,12,18-tetramethyl-5-[6-(2,8,13,17-tetraethyl-3,7,12,18-tetramethylporphyrin-22,24-diid-5-yl)dibenzothiophen-4-yl]porphyrin-22,24-diide
CID 162247241
47,51,56,60-tetraethyl-46,52,55,61-tetramethyl-8,11,14,17,20,25,28,31,34,37-decaoxa-63,64,65,66-tetrazanonacyclo[42.9.9.221,24.145,48.150,53.154,57.159,62.02,7.038,43]octahexaconta-1(54),2,4,6,21(68),22,24(67),38,40,42,44(62),45(66),46,48,50,52,55,57,59(63),60-icosaene
CID 11205561
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
4,9,14-triethyl-5,10,15-trimethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21,23-tridecaene
CID 102210129
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
2,8,12,18-tetraethyl-3,7,13,15,17-pentamethyl-21,22-dihydroporphyrin
CID 635582

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=C(CC)c2cc3[nH]c(c(C)c3CC)c(-c3cccc4cc5cccc(-c6c7nc(cc8[nH]c(cc9nc(cc%10[nH]c6c(C)c%10CC)C(CC)=C9CC)c(CC)c8CC)C(CC)=C7C)c5cc34)c3nc(cc4[nH]c(cc1n2)c(CC)c4CC)C(CC)=C3C.
What is the InChIKey of 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?
The InChIKey is RBCANRBAOCGAHV-PLFUZHQESA-N. The full InChI is InChI=1S/C82H90N8/c1-17-49-43(13)79-77(80-44(14)50(18-2)66(88-80)38-70-54(22-6)58(26-10)74(84-70)41-73-57(25-9)53(21-5)69(83-73)37-65(49)87-79)61-33-29-31-47-35-48-32-30-34-62(64(48)36-63(47)61)78-81-45(15)51(19-3)67(89-81)39-71-55(23-7)59(27-11)75(85-71)42-76-60(28-12)56(24-8)72(86-76)40-68-52(20-4)46(16)82(78)90-68/h29-42,83,85,88,90H,17-28H2,1-16H3/b65-37-,66-38-,67-39-,68-40-,69-37-,70-38-,71-39-,72-40-,73-41-,74-41-,75-42-,76-42-,79-77-,80-77-,81-78-,82-78-.
What are the key properties of 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?
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 has a molecular weight of 1187.68 g/mol, XLogP of 22.72, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136882107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).