7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C99H80N6O4 — CID 101118088

IUPAC7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C#Cc6ccc(N7C(=O)c8ccc9c%10ccc%11c%12c(ccc(c%13ccc(c8c9%13)C7=O)c%12%10)C(=O)N(c7cc(C(C)(C)C)ccc7C(C)(C)C)C%11=O)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C99H80N6O4/c1-51-44-54(4)83(55(5)45-51)91-76-38-36-74(100-76)86(75-37-39-77(101-75)92(84-56(6)46-52(2)47-57(84)7)79-41-43-81(103-79)93(80-42-40-78(91)102-80)85-58(8)48-53(3)49-59(85)9)62-22-18-60(19-23-62)16-17-61-20-25-64(26-21-61)104-94(106)69-31-27-65-67-29-33-71-90-72(34-30-68(88(67)90)66-28-32-70(95(104)107)89(69)87(65)66)97(109)105(96(71)108)82-50-63(98(10,11)12)24-35-73(82)99(13,14)15/h18-50,100,103H,1-15H3/b86-74-,86-75-,91-76+,91-78+,92-77+,92-79+,93-80+,93-81+
InChIKeyYCZKZJZECAGCDF-IOAJKNGVSA-N
MW1417.77 g/mol
LogP23.75
Rot. Bonds6

About 7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 101118088) has the molecular formula C99H80N6O4 and a molecular weight of 1417.77 g/mol. Its IUPAC name is 7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID101118088
Molecular FormulaC99H80N6O4
Molecular Weight1417.77 g/mol
Exact Mass1416.62
IUPAC Name7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C#Cc6ccc(N7C(=O)c8ccc9c%10ccc%11c%12c(ccc(c%13ccc(c8c9%13)C7=O)c%12%10)C(=O)N(c7cc(C(C)(C)C)ccc7C(C)(C)C)C%11=O)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C99H80N6O4/c1-51-44-54(4)83(55(5)45-51)91-76-38-36-74(100-76)86(75-37-39-77(101-75)92(84-56(6)46-52(2)47-57(84)7)79-41-43-81(103-79)93(80-42-40-78(91)102-80)85-58(8)48-53(3)49-59(85)9)62-22-18-60(19-23-62)16-17-61-20-25-64(26-21-61)104-94(106)69-31-27-65-67-29-33-71-90-72(34-30-68(88(67)90)66-28-32-70(95(104)107)89(69)87(65)66)97(109)105(96(71)108)82-50-63(98(10,11)12)24-35-73(82)99(13,14)15/h18-50,100,103H,1-15H3/b86-74-,86-75-,91-76+,91-78+,92-77+,92-79+,93-80+,93-81+
InChIKeyYCZKZJZECAGCDF-IOAJKNGVSA-N
XLogP23.75
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001417.77
LogP ≤ 523.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone 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

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
5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 137254083
10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde
CID 135423412
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
5,10,15-tris(3,5-ditert-butylphenyl)-20-[4-[2-[13-(3,5-ditert-butylphenyl)-20-[2-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,10,13,15,17(22),18,20-undecaen-6-yl]ethynyl]phenyl]-21,23-dihydroporphyrin
CID 102168842
5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
CID 102220344
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
6-(5-tert-butyl-2-methylphenyl)-13-[13-(2,5-ditert-butylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 59389833
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
6,13-bis[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 102303740
zinc 5-(4-tert-butylphenoxy)-16-[4-[2-[3-[2-[4-[5-(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]-3,5-di(propan-2-yl)phenyl]ethynyl]-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 22835313

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 101118088) is 7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C#Cc6ccc(N7C(=O)c8ccc9c%10ccc%11c%12c(ccc(c%13ccc(c8c9%13)C7=O)c%12%10)C(=O)N(c7cc(C(C)(C)C)ccc7C(C)(C)C)C%11=O)cc6)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.
What is the InChIKey of 7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is YCZKZJZECAGCDF-IOAJKNGVSA-N. The full InChI is InChI=1S/C99H80N6O4/c1-51-44-54(4)83(55(5)45-51)91-76-38-36-74(100-76)86(75-37-39-77(101-75)92(84-56(6)46-52(2)47-57(84)7)79-41-43-81(103-79)93(80-42-40-78(91)102-80)85-58(8)48-53(3)49-59(85)9)62-22-18-60(19-23-62)16-17-61-20-25-64(26-21-61)104-94(106)69-31-27-65-67-29-33-71-90-72(34-30-68(88(67)90)66-28-32-70(95(104)107)89(69)87(65)66)97(109)105(96(71)108)82-50-63(98(10,11)12)24-35-73(82)99(13,14)15/h18-50,100,103H,1-15H3/b86-74-,86-75-,91-76+,91-78+,92-77+,92-79+,93-80+,93-81+.
What are the key properties of 7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 1417.77 g/mol, XLogP of 23.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-ditert-butylphenyl)-18-[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 101118088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).