1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea

C95H72N10O — CID 177436107

IUPAC1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4cccc(NC(=O)Nc5cccc(-c6c7nc(c(-c8ccc(C)cc8)c8ccc([nH]8)c(-c8ccc(C)cc8)c8nc(c(-c9ccc(C)cc9)c9ccc6[nH]9)C=C8)C=C7)c5)c4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C95H72N10O/c1-55-13-25-61(26-14-55)87-71-37-41-75(98-71)89(63-29-17-57(3)18-30-63)79-45-49-83(102-79)93(84-50-46-80(103-84)90(76-42-38-72(87)99-76)64-31-19-58(4)20-32-64)67-9-7-11-69(53-67)96-95(106)97-70-12-8-10-68(54-70)94-85-51-47-81(104-85)91(65-33-21-59(5)22-34-65)77-43-39-73(100-77)88(62-27-15-56(2)16-28-62)74-40-44-78(101-74)92(82-48-52-86(94)105-82)66-35-23-60(6)24-36-66/h7-54,98,100,103,105H,1-6H3,(H2,96,97,106)/b87-71-,87-72-,88-73-,88-74-,89-75-,89-79-,90-76-,90-80-,91-77-,91-81-,92-78-,92-82-,93-83-,93-84-,94-85-,94-86-
InChIKeyATRUKUYHYYJUFC-IRKGNNRUSA-N
MW1369.69 g/mol
LogP24.46
Rot. Bonds10

About 1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea

1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea (PubChem CID 177436107) has the molecular formula C95H72N10O and a molecular weight of 1369.69 g/mol. Its IUPAC name is 1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea.

Molecular Properties

Compound Name1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea
PubChem CID177436107
Molecular FormulaC95H72N10O
Molecular Weight1369.69 g/mol
Exact Mass1368.59
IUPAC Name1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4cccc(NC(=O)Nc5cccc(-c6c7nc(c(-c8ccc(C)cc8)c8ccc([nH]8)c(-c8ccc(C)cc8)c8nc(c(-c9ccc(C)cc9)c9ccc6[nH]9)C=C8)C=C7)c5)c4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C95H72N10O/c1-55-13-25-61(26-14-55)87-71-37-41-75(98-71)89(63-29-17-57(3)18-30-63)79-45-49-83(102-79)93(84-50-46-80(103-84)90(76-42-38-72(87)99-76)64-31-19-58(4)20-32-64)67-9-7-11-69(53-67)96-95(106)97-70-12-8-10-68(54-70)94-85-51-47-81(104-85)91(65-33-21-59(5)22-34-65)77-43-39-73(100-77)88(62-27-15-56(2)16-28-62)74-40-44-78(101-74)92(82-48-52-86(94)105-82)66-35-23-60(6)24-36-66/h7-54,98,100,103,105H,1-6H3,(H2,96,97,106)/b87-71-,87-72-,88-73-,88-74-,89-75-,89-79-,90-76-,90-80-,91-77-,91-81-,92-78-,92-82-,93-83-,93-84-,94-85-,94-86-
InChIKeyATRUKUYHYYJUFC-IRKGNNRUSA-N
XLogP24.46
TPSA155.85 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.69
LogP ≤ 524.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea 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

nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin
CID 10350158
5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid
CID 136824556
5,10,15-tris(4-methylphenyl)-20-pyridin-3-yl-21,23-dihydroporphyrin
CID 135590703
2-amino-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]acetamide
CID 136884117
23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin
CID 11125302
15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
CID 175208777
CID 175208777
4-methyl-N-(4-methylphenyl)-N-[4-[10,15,20-tris[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]aniline
CID 101169394
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136859874
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea?
The IUPAC name of 1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea (CID 177436107) is 1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea.
What is the SMILES notation for 1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea?
The canonical SMILES for 1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4cccc(NC(=O)Nc5cccc(-c6c7nc(c(-c8ccc(C)cc8)c8ccc([nH]8)c(-c8ccc(C)cc8)c8nc(c(-c9ccc(C)cc9)c9ccc6[nH]9)C=C8)C=C7)c5)c4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea?
The InChIKey is ATRUKUYHYYJUFC-IRKGNNRUSA-N. The full InChI is InChI=1S/C95H72N10O/c1-55-13-25-61(26-14-55)87-71-37-41-75(98-71)89(63-29-17-57(3)18-30-63)79-45-49-83(102-79)93(84-50-46-80(103-84)90(76-42-38-72(87)99-76)64-31-19-58(4)20-32-64)67-9-7-11-69(53-67)96-95(106)97-70-12-8-10-68(54-70)94-85-51-47-81(104-85)91(65-33-21-59(5)22-34-65)77-43-39-73(100-77)88(62-27-15-56(2)16-28-62)74-40-44-78(101-74)92(82-48-52-86(94)105-82)66-35-23-60(6)24-36-66/h7-54,98,100,103,105H,1-6H3,(H2,96,97,106)/b87-71-,87-72-,88-73-,88-74-,89-75-,89-79-,90-76-,90-80-,91-77-,91-81-,92-78-,92-82-,93-83-,93-84-,94-85-,94-86-.
What are the key properties of 1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea?
1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea has a molecular weight of 1369.69 g/mol, XLogP of 24.46, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]urea is sourced from PubChem (CID 177436107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).