phenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone

C100H70N4O4 — CID 102350875

IUPACphenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone
SMILESCC1=C(C(=O)c2ccccc2)c2nc1c(-c1ccc(-c3ccccc3)cc1)c1[nH]c(c(C(=O)c3ccccc3)c1C)c(-c1ccc(-c3ccccc3)cc1)c1nc(c(-c3ccc(-c4ccccc4)cc3)c3[nH]c(c(C(=O)c4ccccc4)c3C)c2-c2ccc(-c3ccccc3)cc2)C(C)=C1C(=O)c1ccccc1
InChIInChI=1S/C100H70N4O4/c1-61-81(97(105)77-37-21-9-22-38-77)93-87(75-57-49-71(50-58-75)67-33-17-7-18-34-67)94-83(99(107)79-41-25-11-26-42-79)63(3)91(103-94)86(74-55-47-70(48-56-74)66-31-15-6-16-32-66)92-64(4)84(100(108)80-43-27-12-28-44-80)96(104-92)88(76-59-51-72(52-60-76)68-35-19-8-20-36-68)95-82(98(106)78-39-23-10-24-40-78)62(2)90(102-95)85(89(61)101-93)73-53-45-69(46-54-73)65-29-13-5-14-30-65/h5-60,101,104H,1-4H3/b89-85-,90-85-,91-86-,92-86-,93-87-,94-87-,95-88-,96-88-
InChIKeyREYMCDCJDSXZHU-NHTSWYCPSA-N
MW1391.68 g/mol
LogP24.36
Rot. Bonds16

About phenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone

phenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone (PubChem CID 102350875) has the molecular formula C100H70N4O4 and a molecular weight of 1391.68 g/mol. Its IUPAC name is phenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone.

Molecular Properties

Compound Namephenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone
PubChem CID102350875
Molecular FormulaC100H70N4O4
Molecular Weight1391.68 g/mol
Exact Mass1390.54
IUPAC Namephenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone
SMILESCC1=C(C(=O)c2ccccc2)c2nc1c(-c1ccc(-c3ccccc3)cc1)c1[nH]c(c(C(=O)c3ccccc3)c1C)c(-c1ccc(-c3ccccc3)cc1)c1nc(c(-c3ccc(-c4ccccc4)cc3)c3[nH]c(c(C(=O)c4ccccc4)c3C)c2-c2ccc(-c3ccccc3)cc2)C(C)=C1C(=O)c1ccccc1
InChIInChI=1S/C100H70N4O4/c1-61-81(97(105)77-37-21-9-22-38-77)93-87(75-57-49-71(50-58-75)67-33-17-7-18-34-67)94-83(99(107)79-41-25-11-26-42-79)63(3)91(103-94)86(74-55-47-70(48-56-74)66-31-15-6-16-32-66)92-64(4)84(100(108)80-43-27-12-28-44-80)96(104-92)88(76-59-51-72(52-60-76)68-35-19-8-20-36-68)95-82(98(106)78-39-23-10-24-40-78)62(2)90(102-95)85(89(61)101-93)73-53-45-69(46-54-73)65-29-13-5-14-30-65/h5-60,101,104H,1-4H3/b89-85-,90-85-,91-86-,92-86-,93-87-,94-87-,95-88-,96-88-
InChIKeyREYMCDCJDSXZHU-NHTSWYCPSA-N
XLogP24.36
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001391.68
LogP ≤ 524.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze phenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone with MolForge

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Related Compounds

2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 5245967
7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
CID 102514058
4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid
CID 87857267
phenyl-(4-phenylphenyl)methanone
CID 155775877
(4-benzoyl-2,5-dimethyl-1H-pyrrol-3-yl)-phenylmethanone
CID 86183747
(2-methyl-3,4,6-triphenylphenyl)-phenylmethanone
CID 13495520
phenyl-(2,4,6-triphenylpyrimidin-5-yl)methanone
CID 12782476
[4-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-phenylmethanone
CID 2259189
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602
2,3,7,13,17,18-hexaethyl-8,12-dimethyl-10-phenyl-22,24-dihydro-21H-corrin
CID 10650716
2,5-dimethyl-4-(4-phenylbenzoyl)thiophene-3-carboxylic acid
CID 162734980
[4-[2-(4-methylphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]-[4-[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]phenyl]methanone
CID 135438613

Frequently Asked Questions

What is the IUPAC name of phenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone?
The IUPAC name of phenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone (CID 102350875) is phenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone.
What is the SMILES notation for phenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone?
The canonical SMILES for phenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone is CC1=C(C(=O)c2ccccc2)c2nc1c(-c1ccc(-c3ccccc3)cc1)c1[nH]c(c(C(=O)c3ccccc3)c1C)c(-c1ccc(-c3ccccc3)cc1)c1nc(c(-c3ccc(-c4ccccc4)cc3)c3[nH]c(c(C(=O)c4ccccc4)c3C)c2-c2ccc(-c3ccccc3)cc2)C(C)=C1C(=O)c1ccccc1.
What is the InChIKey of phenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone?
The InChIKey is REYMCDCJDSXZHU-NHTSWYCPSA-N. The full InChI is InChI=1S/C100H70N4O4/c1-61-81(97(105)77-37-21-9-22-38-77)93-87(75-57-49-71(50-58-75)67-33-17-7-18-34-67)94-83(99(107)79-41-25-11-26-42-79)63(3)91(103-94)86(74-55-47-70(48-56-74)66-31-15-6-16-32-66)92-64(4)84(100(108)80-43-27-12-28-44-80)96(104-92)88(76-59-51-72(52-60-76)68-35-19-8-20-36-68)95-82(98(106)78-39-23-10-24-40-78)62(2)90(102-95)85(89(61)101-93)73-53-45-69(46-54-73)65-29-13-5-14-30-65/h5-60,101,104H,1-4H3/b89-85-,90-85-,91-86-,92-86-,93-87-,94-87-,95-88-,96-88-.
What are the key properties of phenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone?
phenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone has a molecular weight of 1391.68 g/mol, XLogP of 24.36, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[8,12,18-tribenzoyl-3,7,13,17-tetramethyl-5,10,15,20-tetrakis(4-phenylphenyl)-21,23-dihydroporphyrin-2-yl]methanone is sourced from PubChem (CID 102350875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).