5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin

C114H94N8 — CID 122381820

IUPAC5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
SMILESCc1cc(C)c(-c2ccc3ccc4cc(C#Cc5ccc(-c6c7nc(c(-c8c(C)cc(C)cc8C)c8ccc([nH]8)c(-c8ccc(C#Cc9cc%10ccc%11ccc(-c%12c(C)cc(C)cc%12C)nc%11c%10nc9-c9c(C)cc(C)cc9C)cc8)c8nc(c(-c9c(C)cc(C)cc9C)c9ccc6[nH]9)C=C8)C=C7)cc5)c(-c5c(C)cc(C)cc5C)nc4c3n2)c(C)c1
InChIInChI=1S/C114H94N8/c1-61-47-67(7)99(68(8)48-61)89-37-35-83-31-33-87-59-85(109(121-113(87)111(83)119-89)103-75(15)55-65(5)56-76(103)16)29-23-79-19-25-81(26-20-79)105-91-39-43-95(115-91)107(101-71(11)51-63(3)52-72(101)12)97-45-41-93(117-97)106(94-42-46-98(118-94)108(96-44-40-92(105)116-96)102-73(13)53-64(4)54-74(102)14)82-27-21-80(22-28-82)24-30-86-60-88-34-32-84-36-38-90(100-69(9)49-62(2)50-70(100)10)120-112(84)114(88)122-110(86)104-77(17)57-66(6)58-78(104)18/h19-22,25-28,31-60,115,118H,1-18H3/b105-91-,105-92-,106-93-,106-94-,107-95+,107-97+,108-96+,108-98+
InChIKeyNZFOZCLUHSZOQZ-LJDPWAKOSA-N
MW1576.06 g/mol
LogP28.54
Rot. Bonds8

About 5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin

5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin (PubChem CID 122381820) has the molecular formula C114H94N8 and a molecular weight of 1576.06 g/mol. Its IUPAC name is 5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
PubChem CID122381820
Molecular FormulaC114H94N8
Molecular Weight1576.06 g/mol
Exact Mass1574.76
IUPAC Name5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
SMILESCc1cc(C)c(-c2ccc3ccc4cc(C#Cc5ccc(-c6c7nc(c(-c8c(C)cc(C)cc8C)c8ccc([nH]8)c(-c8ccc(C#Cc9cc%10ccc%11ccc(-c%12c(C)cc(C)cc%12C)nc%11c%10nc9-c9c(C)cc(C)cc9C)cc8)c8nc(c(-c9c(C)cc(C)cc9C)c9ccc6[nH]9)C=C8)C=C7)cc5)c(-c5c(C)cc(C)cc5C)nc4c3n2)c(C)c1
InChIInChI=1S/C114H94N8/c1-61-47-67(7)99(68(8)48-61)89-37-35-83-31-33-87-59-85(109(121-113(87)111(83)119-89)103-75(15)55-65(5)56-76(103)16)29-23-79-19-25-81(26-20-79)105-91-39-43-95(115-91)107(101-71(11)51-63(3)52-72(101)12)97-45-41-93(117-97)106(94-42-46-98(118-94)108(96-44-40-92(105)116-96)102-73(13)53-64(4)54-74(102)14)82-27-21-80(22-28-82)24-30-86-60-88-34-32-84-36-38-90(100-69(9)49-62(2)50-70(100)10)120-112(84)114(88)122-110(86)104-77(17)57-66(6)58-78(104)18/h19-22,25-28,31-60,115,118H,1-18H3/b105-91-,105-92-,106-93-,106-94-,107-95+,107-97+,108-96+,108-98+
InChIKeyNZFOZCLUHSZOQZ-LJDPWAKOSA-N
XLogP28.54
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001576.06
LogP ≤ 528.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 137254083
4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline
CID 102500799
trimethyl-[2-[4-[10-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-15-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]silane
CID 135480486
zinc 5-(4-ethynyl-2,6-dimethylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]porphyrin-22,24-diide
CID 22835279
2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane
CID 135427055
5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11029253
2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane
CID 135829265
11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
CID 177402176
2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 25136744
zinc S-[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl] ethanethioate
CID 22834982
dizinc;5-[4-[2-[4-[10-[4-[4-(4-methylphenyl)phenyl]phenyl]-15-[4-[2-[4-[15-(4-methylsulfanylphenyl)-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]phenyl]-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide
CID 58632338
trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane
CID 136741827

Frequently Asked Questions

What is the IUPAC name of 5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin (CID 122381820) is 5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin is Cc1cc(C)c(-c2ccc3ccc4cc(C#Cc5ccc(-c6c7nc(c(-c8c(C)cc(C)cc8C)c8ccc([nH]8)c(-c8ccc(C#Cc9cc%10ccc%11ccc(-c%12c(C)cc(C)cc%12C)nc%11c%10nc9-c9c(C)cc(C)cc9C)cc8)c8nc(c(-c9c(C)cc(C)cc9C)c9ccc6[nH]9)C=C8)C=C7)cc5)c(-c5c(C)cc(C)cc5C)nc4c3n2)c(C)c1.
What is the InChIKey of 5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
The InChIKey is NZFOZCLUHSZOQZ-LJDPWAKOSA-N. The full InChI is InChI=1S/C114H94N8/c1-61-47-67(7)99(68(8)48-61)89-37-35-83-31-33-87-59-85(109(121-113(87)111(83)119-89)103-75(15)55-65(5)56-76(103)16)29-23-79-19-25-81(26-20-79)105-91-39-43-95(115-91)107(101-71(11)51-63(3)52-72(101)12)97-45-41-93(117-97)106(94-42-46-98(118-94)108(96-44-40-92(105)116-96)102-73(13)53-64(4)54-74(102)14)82-27-21-80(22-28-82)24-30-86-60-88-34-32-84-36-38-90(100-69(9)49-62(2)50-70(100)10)120-112(84)114(88)122-110(86)104-77(17)57-66(6)58-78(104)18/h19-22,25-28,31-60,115,118H,1-18H3/b105-91-,105-92-,106-93-,106-94-,107-95+,107-97+,108-96+,108-98+.
What are the key properties of 5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin has a molecular weight of 1576.06 g/mol, XLogP of 28.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis[4-[2-[2,9-bis(2,4,6-trimethylphenyl)-1,10-phenanthrolin-3-yl]ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 122381820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).