5,10,15,20-tetrakis(2-phenyltriazol-4-yl)-21,23-dihydroporphyrin

C52H34N16 — CID 137147645

IUPAC5,10,15,20-tetrakis(2-phenyltriazol-4-yl)-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1cnn(-c3ccccc3)n1)c1ccc([nH]1)c(-c1cnn(-c3ccccc3)n1)c1nc(c(-c3cnn(-c4ccccc4)n3)c3ccc([nH]3)c2-c2cnn(-c3ccccc3)n2)C=C1
InChIInChI=1S/C52H34N16/c1-5-13-33(14-6-1)65-53-29-45(61-65)49-37-21-23-39(57-37)50(46-30-54-66(62-46)34-15-7-2-8-16-34)41-25-27-43(59-41)52(48-32-56-68(64-48)36-19-11-4-12-20-36)44-28-26-42(60-44)51(40-24-22-38(49)58-40)47-31-55-67(63-47)35-17-9-3-10-18-35/h1-32,57,60H/b49-37+,49-38+,50-39+,50-41+,51-40+,51-42+,52-43+,52-44+
InChIKeyOSCUMUPDHMFKKA-OGNCEJHHSA-N
MW882.96 g/mol
LogP9.65
Rot. Bonds8

About 5,10,15,20-tetrakis(2-phenyltriazol-4-yl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(2-phenyltriazol-4-yl)-21,23-dihydroporphyrin (PubChem CID 137147645) has the molecular formula C52H34N16 and a molecular weight of 882.96 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2-phenyltriazol-4-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(2-phenyltriazol-4-yl)-21,23-dihydroporphyrin
PubChem CID137147645
Molecular FormulaC52H34N16
Molecular Weight882.96 g/mol
Exact Mass882.32
IUPAC Name5,10,15,20-tetrakis(2-phenyltriazol-4-yl)-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1cnn(-c3ccccc3)n1)c1ccc([nH]1)c(-c1cnn(-c3ccccc3)n1)c1nc(c(-c3cnn(-c4ccccc4)n3)c3ccc([nH]3)c2-c2cnn(-c3ccccc3)n2)C=C1
InChIInChI=1S/C52H34N16/c1-5-13-33(14-6-1)65-53-29-45(61-65)49-37-21-23-39(57-37)50(46-30-54-66(62-46)34-15-7-2-8-16-34)41-25-27-43(59-41)52(48-32-56-68(64-48)36-19-11-4-12-20-36)44-28-26-42(60-44)51(40-24-22-38(49)58-40)47-31-55-67(63-47)35-17-9-3-10-18-35/h1-32,57,60H/b49-37+,49-38+,50-39+,50-41+,51-40+,51-42+,52-43+,52-44+
InChIKeyOSCUMUPDHMFKKA-OGNCEJHHSA-N
XLogP9.65
TPSA180.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.96
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
dimethyl-[2-[10,15,20-tris(2-dimethylsulfoniophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanium
CID 136749684
CID 162310326
CID 162310326
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354
1-[4-[20-[4-(2,5-dioxopyrrol-1-yl)phenyl]-10,15-diphenyl-21,23-dihydroporphyrin-5-yl]phenyl]pyrrole-2,5-dione
CID 136703643
5-(1-benzyltriazol-4-yl)-10-[10-(1-benzyltriazol-4-yl)-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]-15,20-diphenyl-21,23-dihydroporphyrin
CID 102508906
nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 158282965
6,11,16,21-tetraphenyl-26,28-dioxa-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
CID 10770836
10,15,20-triphenyl-5-pyridin-3-yl-21,22-dihydroporphyrin
CID 10627615
titanium;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 157132426
5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278
5,10,15-triphenyl-20-[4-(4-phenyltriazol-1-yl)phenyl]-21,23-dihydroporphyrin
CID 136776816

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(2-phenyltriazol-4-yl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(2-phenyltriazol-4-yl)-21,23-dihydroporphyrin (CID 137147645) is 5,10,15,20-tetrakis(2-phenyltriazol-4-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(2-phenyltriazol-4-yl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(2-phenyltriazol-4-yl)-21,23-dihydroporphyrin is C1=Cc2nc1c(-c1cnn(-c3ccccc3)n1)c1ccc([nH]1)c(-c1cnn(-c3ccccc3)n1)c1nc(c(-c3cnn(-c4ccccc4)n3)c3ccc([nH]3)c2-c2cnn(-c3ccccc3)n2)C=C1.
What is the InChIKey of 5,10,15,20-tetrakis(2-phenyltriazol-4-yl)-21,23-dihydroporphyrin?
The InChIKey is OSCUMUPDHMFKKA-OGNCEJHHSA-N. The full InChI is InChI=1S/C52H34N16/c1-5-13-33(14-6-1)65-53-29-45(61-65)49-37-21-23-39(57-37)50(46-30-54-66(62-46)34-15-7-2-8-16-34)41-25-27-43(59-41)52(48-32-56-68(64-48)36-19-11-4-12-20-36)44-28-26-42(60-44)51(40-24-22-38(49)58-40)47-31-55-67(63-47)35-17-9-3-10-18-35/h1-32,57,60H/b49-37+,49-38+,50-39+,50-41+,51-40+,51-42+,52-43+,52-44+.
What are the key properties of 5,10,15,20-tetrakis(2-phenyltriazol-4-yl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(2-phenyltriazol-4-yl)-21,23-dihydroporphyrin has a molecular weight of 882.96 g/mol, XLogP of 9.65, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(2-phenyltriazol-4-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 137147645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).