4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid

C89H101N5O6 — CID 137019153

IUPAC4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
SMILESCCCCCCCCOc1cccc(OCCCCCCCC)c1-c1c2nc(c(C#Cc3ccc4c(c3)c3ccccc3n4CC)c3ccc([nH]3)c(-c3c(OCCCCCCCC)cccc3OCCCCCCCC)c3nc(c(C#Cc4ccc(C(=O)O)cc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C89H101N5O6/c1-6-11-15-19-23-29-59-97-81-37-33-38-82(98-60-30-24-20-16-12-7-2)87(81)85-75-54-50-71(90-75)68(48-43-64-41-46-66(47-42-64)89(95)96)72-51-55-76(91-72)86(88-83(99-61-31-25-21-17-13-8-3)39-34-40-84(88)100-62-32-26-22-18-14-9-4)78-57-53-74(93-78)69(73-52-56-77(85)92-73)49-44-65-45-58-80-70(63-65)67-35-27-28-36-79(67)94(80)10-5/h27-28,33-42,45-47,50-58,63,90,93H,6-26,29-32,59-62H2,1-5H3,(H,95,96)/b71-68-,72-68-,73-69-,74-69-,85-75+,85-77+,86-76+,86-78+
InChIKeyRPXFVQSOZPAVOV-SFSHAGPISA-N
MW1336.82 g/mol
LogP23.57
Rot. Bonds36

About 4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid

4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid (PubChem CID 137019153) has the molecular formula C89H101N5O6 and a molecular weight of 1336.82 g/mol. Its IUPAC name is 4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
PubChem CID137019153
Molecular FormulaC89H101N5O6
Molecular Weight1336.82 g/mol
Exact Mass1335.78
IUPAC Name4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
SMILESCCCCCCCCOc1cccc(OCCCCCCCC)c1-c1c2nc(c(C#Cc3ccc4c(c3)c3ccccc3n4CC)c3ccc([nH]3)c(-c3c(OCCCCCCCC)cccc3OCCCCCCCC)c3nc(c(C#Cc4ccc(C(=O)O)cc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C89H101N5O6/c1-6-11-15-19-23-29-59-97-81-37-33-38-82(98-60-30-24-20-16-12-7-2)87(81)85-75-54-50-71(90-75)68(48-43-64-41-46-66(47-42-64)89(95)96)72-51-55-76(91-72)86(88-83(99-61-31-25-21-17-13-8-3)39-34-40-84(88)100-62-32-26-22-18-14-9-4)78-57-53-74(93-78)69(73-52-56-77(85)92-73)49-44-65-45-58-80-70(63-65)67-35-27-28-36-79(67)94(80)10-5/h27-28,33-42,45-47,50-58,63,90,93H,6-26,29-32,59-62H2,1-5H3,(H,95,96)/b71-68-,72-68-,73-69-,74-69-,85-75+,85-77+,86-76+,86-78+
InChIKeyRPXFVQSOZPAVOV-SFSHAGPISA-N
XLogP23.57
TPSA136.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001336.82
LogP ≤ 523.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid (CID 137019153) is 4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid is CCCCCCCCOc1cccc(OCCCCCCCC)c1-c1c2nc(c(C#Cc3ccc4c(c3)c3ccccc3n4CC)c3ccc([nH]3)c(-c3c(OCCCCCCCC)cccc3OCCCCCCCC)c3nc(c(C#Cc4ccc(C(=O)O)cc4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid?
The InChIKey is RPXFVQSOZPAVOV-SFSHAGPISA-N. The full InChI is InChI=1S/C89H101N5O6/c1-6-11-15-19-23-29-59-97-81-37-33-38-82(98-60-30-24-20-16-12-7-2)87(81)85-75-54-50-71(90-75)68(48-43-64-41-46-66(47-42-64)89(95)96)72-51-55-76(91-72)86(88-83(99-61-31-25-21-17-13-8-3)39-34-40-84(88)100-62-32-26-22-18-14-9-4)78-57-53-74(93-78)69(73-52-56-77(85)92-73)49-44-65-45-58-80-70(63-65)67-35-27-28-36-79(67)94(80)10-5/h27-28,33-42,45-47,50-58,63,90,93H,6-26,29-32,59-62H2,1-5H3,(H,95,96)/b71-68-,72-68-,73-69-,74-69-,85-75+,85-77+,86-76+,86-78+.
What are the key properties of 4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid?
4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid has a molecular weight of 1336.82 g/mol, XLogP of 23.57, 36 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-(9-ethylcarbazol-3-yl)ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid is sourced from PubChem (CID 137019153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).