4-[2-[15-[2-[4-(dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid

C69H75N5O2 — CID 129287036

IUPAC4-[2-[15-[2-[4-(dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(C#Cc2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(C#Cc4ccc(C(=O)O)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C(C)(C)C4)C(C)(C)C3)cc1
InChIInChI=1S/C69H75N5O2/c1-7-9-11-13-15-23-45-74(46-24-16-14-12-10-8-2)54-37-31-50(32-38-54)34-40-56-58-42-44-60(71-58)64(52-27-21-18-22-28-52)65-68(3,4)47-61(72-65)55(39-33-49-29-35-53(36-30-49)67(75)76)57-41-43-59(70-57)63(51-25-19-17-20-26-51)66-69(5,6)48-62(56)73-66/h17-22,25-32,35-38,41-44,70-71H,7-16,23-24,45-48H2,1-6H3,(H,75,76)/b57-55-,58-56-,61-55-,62-56-,63-59-,64-60-,65-64-,66-63-
InChIKeyVFAMTQSYTAXDRM-DGVVDJPOSA-N
MW1006.39 g/mol
LogP16.71
Rot. Bonds18

About 4-[2-[15-[2-[4-(dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid

4-[2-[15-[2-[4-(dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid (PubChem CID 129287036) has the molecular formula C69H75N5O2 and a molecular weight of 1006.39 g/mol. Its IUPAC name is 4-[2-[15-[2-[4-(dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[15-[2-[4-(dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid
PubChem CID129287036
Molecular FormulaC69H75N5O2
Molecular Weight1006.39 g/mol
Exact Mass1005.59
IUPAC Name4-[2-[15-[2-[4-(dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(C#Cc2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(C#Cc4ccc(C(=O)O)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C(C)(C)C4)C(C)(C)C3)cc1
InChIInChI=1S/C69H75N5O2/c1-7-9-11-13-15-23-45-74(46-24-16-14-12-10-8-2)54-37-31-50(32-38-54)34-40-56-58-42-44-60(71-58)64(52-27-21-18-22-28-52)65-68(3,4)47-61(72-65)55(39-33-49-29-35-53(36-30-49)67(75)76)57-41-43-59(70-57)63(51-25-19-17-20-26-51)66-69(5,6)48-62(56)73-66/h17-22,25-32,35-38,41-44,70-71H,7-16,23-24,45-48H2,1-6H3,(H,75,76)/b57-55-,58-56-,61-55-,62-56-,63-59-,64-60-,65-64-,66-63-
InChIKeyVFAMTQSYTAXDRM-DGVVDJPOSA-N
XLogP16.71
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.39
LogP ≤ 516.71
H-Bond Donors ≤ 53
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 4-[2-[15-[2-[4-(dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[15-[2-[4-(dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[15-[2-[4-(dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid (CID 129287036) is 4-[2-[15-[2-[4-(dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[15-[2-[4-(dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[15-[2-[4-(dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid is CCCCCCCCN(CCCCCCCC)c1ccc(C#Cc2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(C#Cc4ccc(C(=O)O)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C(C)(C)C4)C(C)(C)C3)cc1.
What is the InChIKey of 4-[2-[15-[2-[4-(dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid?
The InChIKey is VFAMTQSYTAXDRM-DGVVDJPOSA-N. The full InChI is InChI=1S/C69H75N5O2/c1-7-9-11-13-15-23-45-74(46-24-16-14-12-10-8-2)54-37-31-50(32-38-54)34-40-56-58-42-44-60(71-58)64(52-27-21-18-22-28-52)65-68(3,4)47-61(72-65)55(39-33-49-29-35-53(36-30-49)67(75)76)57-41-43-59(70-57)63(51-25-19-17-20-26-51)66-69(5,6)48-62(56)73-66/h17-22,25-32,35-38,41-44,70-71H,7-16,23-24,45-48H2,1-6H3,(H,75,76)/b57-55-,58-56-,61-55-,62-56-,63-59-,64-60-,65-64-,66-63-.
What are the key properties of 4-[2-[15-[2-[4-(dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid?
4-[2-[15-[2-[4-(dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid has a molecular weight of 1006.39 g/mol, XLogP of 16.71, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[15-[2-[4-(dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid is sourced from PubChem (CID 129287036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).