10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin

C84H94N8 — CID 11194197

IUPAC10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
SMILESCCCCCc1c2nc(c(CCCCC)c3ccc([nH]3)c(-c3ccc(C#Cc4ccc(-c5c6ccc([nH]6)c(CCCCC)c6nc(c(CCCCC)c7nc(c(CCCCC)c8ccc5[nH]8)C=C7)C=C6)cc4)cc3)c3ccc([nH]3)c(CCCCC)c3nc1C=C3)C=C2
InChIInChI=1S/C84H94N8/c1-7-13-19-25-61-67-41-45-71(85-67)63(27-21-15-9-3)75-49-53-79(89-75)83(80-54-50-76(90-80)64(28-22-16-10-4)72-46-42-68(61)86-72)59-37-33-57(34-38-59)31-32-58-35-39-60(40-36-58)84-81-55-51-77(91-81)65(29-23-17-11-5)73-47-43-69(87-73)62(26-20-14-8-2)70-44-48-74(88-70)66(30-24-18-12-6)78-52-56-82(84)92-78/h33-56,89-92H,7-30H2,1-6H3/b67-61-,68-61-,69-62-,70-62-,71-63-,72-64-,73-65-,74-66-,75-63-,76-64-,77-65-,78-66-,83-79-,83-80-,84-81-,84-82-
InChIKeyMIHJKCWDKISLLJ-KLTSVBCPSA-N
MW1215.73 g/mol
LogP22.75
Rot. Bonds26

About 10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin

10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin (PubChem CID 11194197) has the molecular formula C84H94N8 and a molecular weight of 1215.73 g/mol. Its IUPAC name is 10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin.

Molecular Properties

Compound Name10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
PubChem CID11194197
Molecular FormulaC84H94N8
Molecular Weight1215.73 g/mol
Exact Mass1214.76
IUPAC Name10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
SMILESCCCCCc1c2nc(c(CCCCC)c3ccc([nH]3)c(-c3ccc(C#Cc4ccc(-c5c6ccc([nH]6)c(CCCCC)c6nc(c(CCCCC)c7nc(c(CCCCC)c8ccc5[nH]8)C=C7)C=C6)cc4)cc3)c3ccc([nH]3)c(CCCCC)c3nc1C=C3)C=C2
InChIInChI=1S/C84H94N8/c1-7-13-19-25-61-67-41-45-71(85-67)63(27-21-15-9-3)75-49-53-79(89-75)83(80-54-50-76(90-80)64(28-22-16-10-4)72-46-42-68(61)86-72)59-37-33-57(34-38-59)31-32-58-35-39-60(40-36-58)84-81-55-51-77(91-81)65(29-23-17-11-5)73-47-43-69(87-73)62(26-20-14-8-2)70-44-48-74(88-70)66(30-24-18-12-6)78-52-56-82(84)92-78/h33-56,89-92H,7-30H2,1-6H3/b67-61-,68-61-,69-62-,70-62-,71-63-,72-64-,73-65-,74-66-,75-63-,76-64-,77-65-,78-66-,83-79-,83-80-,84-81-,84-82-
InChIKeyMIHJKCWDKISLLJ-KLTSVBCPSA-N
XLogP22.75
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.73
LogP ≤ 522.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin with MolForge

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Related Compounds

trimethyl-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]silane
CID 11181806
5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin
CID 136754225
5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
CID 86045230
chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin
CID 158233233
10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10699782
4-(N-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]anilino)phenol
CID 136701566
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane
CID 162097360
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
2-[10-hexyl-20-(4-methoxyphenyl)-15-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)-21,23-dihydroporphyrin-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 44519560
4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane
CID 143961271
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608

Frequently Asked Questions

What is the IUPAC name of 10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin?
The IUPAC name of 10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin (CID 11194197) is 10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin.
What is the SMILES notation for 10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin?
The canonical SMILES for 10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin is CCCCCc1c2nc(c(CCCCC)c3ccc([nH]3)c(-c3ccc(C#Cc4ccc(-c5c6ccc([nH]6)c(CCCCC)c6nc(c(CCCCC)c7nc(c(CCCCC)c8ccc5[nH]8)C=C7)C=C6)cc4)cc3)c3ccc([nH]3)c(CCCCC)c3nc1C=C3)C=C2.
What is the InChIKey of 10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin?
The InChIKey is MIHJKCWDKISLLJ-KLTSVBCPSA-N. The full InChI is InChI=1S/C84H94N8/c1-7-13-19-25-61-67-41-45-71(85-67)63(27-21-15-9-3)75-49-53-79(89-75)83(80-54-50-76(90-80)64(28-22-16-10-4)72-46-42-68(61)86-72)59-37-33-57(34-38-59)31-32-58-35-39-60(40-36-58)84-81-55-51-77(91-81)65(29-23-17-11-5)73-47-43-69(87-73)62(26-20-14-8-2)70-44-48-74(88-70)66(30-24-18-12-6)78-52-56-82(84)92-78/h33-56,89-92H,7-30H2,1-6H3/b67-61-,68-61-,69-62-,70-62-,71-63-,72-64-,73-65-,74-66-,75-63-,76-64-,77-65-,78-66-,83-79-,83-80-,84-81-,84-82-.
What are the key properties of 10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin?
10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin has a molecular weight of 1215.73 g/mol, XLogP of 22.75, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin is sourced from PubChem (CID 11194197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).