4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen

C127H159N9 — CID 158740197

IUPAC4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen
SMILESCCCCCCc1cc(CCCCCC)cc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4cc(CCCCCC)cc(CCCCCC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1.CCCCCCc1cc(CCCCCC)cc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4cc(CCCCCC)cc(CCCCCC)c4)c4nc(c(CC)c5ccc2[nH]5)C=C4)C=C3)c1.[H][H].[H][H]
InChIInChI=1S/C64H79N5.C63H76N4.2H2/c1-6-11-15-19-23-45-39-46(24-20-16-12-7-2)42-50(41-45)63-58-33-31-54(66-58)53(10-5)55-32-34-59(67-55)64(51-43-47(25-21-17-13-8-3)40-48(44-51)26-22-18-14-9-4)61-38-36-57(69-61)62(56-35-37-60(63)68-56)49-27-29-52(65)30-28-49;1-6-10-14-18-22-46-38-47(23-19-15-11-7-2)41-51(40-46)62-55-32-30-53(64-55)44-54-31-33-56(65-54)63(52-42-48(24-20-16-12-8-3)39-49(43-52)25-21-17-13-9-4)60-37-35-58(67-60)61(57-34-36-59(62)66-57)50-28-26-45(5)27-29-50;;/h27-44,66,69H,6-26,65H2,1-5H3;26-44,64,67H,6-25H2,1-5H3;2*1H/b54-53-,55-53-,62-56-,62-57-,63-58-,63-60-,64-59-,64-61-;53-44-,54-44-,61-57-,61-58-,62-55-,62-59-,63-56-,63-60-;;
InChIKeyIMESKTNGTCDNBI-QMBGLIDHSA-N
MW1811.73 g/mol
LogP37.24
Rot. Bonds47

About 4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen

4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen (PubChem CID 158740197) has the molecular formula C127H159N9 and a molecular weight of 1811.73 g/mol. Its IUPAC name is 4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen.

Molecular Properties

Compound Name4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen
PubChem CID158740197
Molecular FormulaC127H159N9
Molecular Weight1811.73 g/mol
Exact Mass1810.27
IUPAC Name4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen
SMILESCCCCCCc1cc(CCCCCC)cc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4cc(CCCCCC)cc(CCCCCC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1.CCCCCCc1cc(CCCCCC)cc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4cc(CCCCCC)cc(CCCCCC)c4)c4nc(c(CC)c5ccc2[nH]5)C=C4)C=C3)c1.[H][H].[H][H]
InChIInChI=1S/C64H79N5.C63H76N4.2H2/c1-6-11-15-19-23-45-39-46(24-20-16-12-7-2)42-50(41-45)63-58-33-31-54(66-58)53(10-5)55-32-34-59(67-55)64(51-43-47(25-21-17-13-8-3)40-48(44-51)26-22-18-14-9-4)61-38-36-57(69-61)62(56-35-37-60(63)68-56)49-27-29-52(65)30-28-49;1-6-10-14-18-22-46-38-47(23-19-15-11-7-2)41-51(40-46)62-55-32-30-53(64-55)44-54-31-33-56(65-54)63(52-42-48(24-20-16-12-8-3)39-49(43-52)25-21-17-13-9-4)60-37-35-58(67-60)61(57-34-36-59(62)66-57)50-28-26-45(5)27-29-50;;/h27-44,66,69H,6-26,65H2,1-5H3;26-44,64,67H,6-25H2,1-5H3;2*1H/b54-53-,55-53-,62-56-,62-57-,63-58-,63-60-,64-59-,64-61-;53-44-,54-44-,61-57-,61-58-,62-55-,62-59-,63-56-,63-60-;;
InChIKeyIMESKTNGTCDNBI-QMBGLIDHSA-N
XLogP37.24
TPSA140.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds47
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001811.73
LogP ≤ 537.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen with MolForge

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Related Compounds

10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135863103
4-[15-bromo-10,20-bis(3,5-dihexylphenyl)-21,23-dihydroporphyrin-5-yl]aniline;zinc
CID 136983195
8-(10,20-dihexyl-21,23-dihydroporphyrin-5-yl)-5,15-dihexyl-21,23-dihydroporphyrin
CID 135448344
5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin
CID 86056630
5-(4-methylphenyl)-21,23-dihydroporphyrin;trihydroiodide
CID 174453543
10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10699782
5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 56653500
5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin
CID 136740509
5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin
CID 136754225

Frequently Asked Questions

What is the IUPAC name of 4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen?
The IUPAC name of 4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen (CID 158740197) is 4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen.
What is the SMILES notation for 4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen?
The canonical SMILES for 4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen is CCCCCCc1cc(CCCCCC)cc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4cc(CCCCCC)cc(CCCCCC)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1.CCCCCCc1cc(CCCCCC)cc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4cc(CCCCCC)cc(CCCCCC)c4)c4nc(c(CC)c5ccc2[nH]5)C=C4)C=C3)c1.[H][H].[H][H].
What is the InChIKey of 4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen?
The InChIKey is IMESKTNGTCDNBI-QMBGLIDHSA-N. The full InChI is InChI=1S/C64H79N5.C63H76N4.2H2/c1-6-11-15-19-23-45-39-46(24-20-16-12-7-2)42-50(41-45)63-58-33-31-54(66-58)53(10-5)55-32-34-59(67-55)64(51-43-47(25-21-17-13-8-3)40-48(44-51)26-22-18-14-9-4)61-38-36-57(69-61)62(56-35-37-60(63)68-56)49-27-29-52(65)30-28-49;1-6-10-14-18-22-46-38-47(23-19-15-11-7-2)41-51(40-46)62-55-32-30-53(64-55)44-54-31-33-56(65-54)63(52-42-48(24-20-16-12-8-3)39-49(43-52)25-21-17-13-9-4)60-37-35-58(67-60)61(57-34-36-59(62)66-57)50-28-26-45(5)27-29-50;;/h27-44,66,69H,6-26,65H2,1-5H3;26-44,64,67H,6-25H2,1-5H3;2*1H/b54-53-,55-53-,62-56-,62-57-,63-58-,63-60-,64-59-,64-61-;53-44-,54-44-,61-57-,61-58-,62-55-,62-59-,63-56-,63-60-;;.
What are the key properties of 4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen?
4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen has a molecular weight of 1811.73 g/mol, XLogP of 37.24, 47 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen is sourced from PubChem (CID 158740197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).