8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

C83H85N7 — CID 136911019

IUPAC8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCCCCCCCCN1c2cccc3c2C2(C#Cc4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)c4c1cccc4N(CCCCCCCC)c1cccc(c12)N3CCCCCCCC
InChIInChI=1S/C83H85N7/c1-4-7-10-13-16-28-56-88-71-40-31-42-73-80(71)83(81-72(88)41-32-43-74(81)90(58-30-18-15-12-9-6-3)76-45-33-44-75(82(76)83)89(73)57-29-17-14-11-8-5-2)55-54-62-63-46-48-65(84-63)77(59-34-22-19-23-35-59)67-50-52-69(86-67)79(61-38-26-21-27-39-61)70-53-51-68(87-70)78(60-36-24-20-25-37-60)66-49-47-64(62)85-66/h19-27,31-53,84,87H,4-18,28-30,56-58H2,1-3H3/b63-62-,64-62-,77-65-,77-67-,78-66-,78-68-,79-69-,79-70-
InChIKeyHCITYXUJIADPAB-GQNNFLMRSA-N
MW1180.64 g/mol
LogP22.48
Rot. Bonds24

About 8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 136911019) has the molecular formula C83H85N7 and a molecular weight of 1180.64 g/mol. Its IUPAC name is 8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID136911019
Molecular FormulaC83H85N7
Molecular Weight1180.64 g/mol
Exact Mass1179.69
IUPAC Name8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESCCCCCCCCN1c2cccc3c2C2(C#Cc4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)c4c1cccc4N(CCCCCCCC)c1cccc(c12)N3CCCCCCCC
InChIInChI=1S/C83H85N7/c1-4-7-10-13-16-28-56-88-71-40-31-42-73-80(71)83(81-72(88)41-32-43-74(81)90(58-30-18-15-12-9-6-3)76-45-33-44-75(82(76)83)89(73)57-29-17-14-11-8-5-2)55-54-62-63-46-48-65(84-63)77(59-34-22-19-23-35-59)67-50-52-69(86-67)79(61-38-26-21-27-39-61)70-53-51-68(87-70)78(60-36-24-20-25-37-60)66-49-47-64(62)85-66/h19-27,31-53,84,87H,4-18,28-30,56-58H2,1-3H3/b63-62-,64-62-,77-65-,77-67-,78-66-,78-68-,79-69-,79-70-
InChIKeyHCITYXUJIADPAB-GQNNFLMRSA-N
XLogP22.48
TPSA67.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001180.64
LogP ≤ 522.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 136911019) is 8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is CCCCCCCCN1c2cccc3c2C2(C#Cc4c5nc(c(-c6ccccc6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7ccccc7)c7ccc4[nH]7)C=C6)C=C5)c4c1cccc4N(CCCCCCCC)c1cccc(c12)N3CCCCCCCC.
What is the InChIKey of 8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is HCITYXUJIADPAB-GQNNFLMRSA-N. The full InChI is InChI=1S/C83H85N7/c1-4-7-10-13-16-28-56-88-71-40-31-42-73-80(71)83(81-72(88)41-32-43-74(81)90(58-30-18-15-12-9-6-3)76-45-33-44-75(82(76)83)89(73)57-29-17-14-11-8-5-2)55-54-62-63-46-48-65(84-63)77(59-34-22-19-23-35-59)67-50-52-69(86-67)79(61-38-26-21-27-39-61)70-53-51-68(87-70)78(60-36-24-20-25-37-60)66-49-47-64(62)85-66/h19-27,31-53,84,87H,4-18,28-30,56-58H2,1-3H3/b63-62-,64-62-,77-65-,77-67-,78-66-,78-68-,79-69-,79-70-.
What are the key properties of 8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 1180.64 g/mol, XLogP of 22.48, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 136911019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).