7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin

C72H54N4 — CID 102514058

IUPAC7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
SMILESCC1=C(C)c2nc1c(-c1ccccc1)c1[nH]c(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4[nH]c(c2-c2ccccc2)c(-c2ccccc2)c4-c2ccccc2)C(C)=C3C)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C72H54N4/c1-45-46(2)66-62(54-39-23-10-24-40-54)70-59(51-33-17-7-18-34-51)60(52-35-19-8-20-36-52)72(76-70)64(56-43-27-12-28-44-56)68-48(4)47(3)67(74-68)63(55-41-25-11-26-42-55)71-58(50-31-15-6-16-32-50)57(49-29-13-5-14-30-49)69(75-71)61(65(45)73-66)53-37-21-9-22-38-53/h5-44,75-76H,1-4H3/b65-61-,66-62-,67-63-,68-64-,69-61-,70-62-,71-63-,72-64-
InChIKeyWUGMLKSTXZGALH-DVNFIDDLSA-N
MW975.25 g/mol
LogP19.55
Rot. Bonds8

About 7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin

7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin (PubChem CID 102514058) has the molecular formula C72H54N4 and a molecular weight of 975.25 g/mol. Its IUPAC name is 7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
PubChem CID102514058
Molecular FormulaC72H54N4
Molecular Weight975.25 g/mol
Exact Mass974.43
IUPAC Name7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin
SMILESCC1=C(C)c2nc1c(-c1ccccc1)c1[nH]c(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4[nH]c(c2-c2ccccc2)c(-c2ccccc2)c4-c2ccccc2)C(C)=C3C)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C72H54N4/c1-45-46(2)66-62(54-39-23-10-24-40-54)70-59(51-33-17-7-18-34-51)60(52-35-19-8-20-36-52)72(76-70)64(56-43-27-12-28-44-56)68-48(4)47(3)67(74-68)63(55-41-25-11-26-42-55)71-58(50-31-15-6-16-32-50)57(49-29-13-5-14-30-49)69(75-71)61(65(45)73-66)53-37-21-9-22-38-53/h5-44,75-76H,1-4H3/b65-61-,66-62-,67-63-,68-64-,69-61-,70-62-,71-63-,72-64-
InChIKeyWUGMLKSTXZGALH-DVNFIDDLSA-N
XLogP19.55
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.25
LogP ≤ 519.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin with MolForge

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Related Compounds

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2,7,12,17-tetrabromo-3,8,13,18-tetrafluoro-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
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Frequently Asked Questions

What is the IUPAC name of 7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin?
The IUPAC name of 7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin (CID 102514058) is 7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin?
The canonical SMILES for 7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin is CC1=C(C)c2nc1c(-c1ccccc1)c1[nH]c(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4[nH]c(c2-c2ccccc2)c(-c2ccccc2)c4-c2ccccc2)C(C)=C3C)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin?
The InChIKey is WUGMLKSTXZGALH-DVNFIDDLSA-N. The full InChI is InChI=1S/C72H54N4/c1-45-46(2)66-62(54-39-23-10-24-40-54)70-59(51-33-17-7-18-34-51)60(52-35-19-8-20-36-52)72(76-70)64(56-43-27-12-28-44-56)68-48(4)47(3)67(74-68)63(55-41-25-11-26-42-55)71-58(50-31-15-6-16-32-50)57(49-29-13-5-14-30-49)69(75-71)61(65(45)73-66)53-37-21-9-22-38-53/h5-44,75-76H,1-4H3/b65-61-,66-62-,67-63-,68-64-,69-61-,70-62-,71-63-,72-64-.
What are the key properties of 7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin?
7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin has a molecular weight of 975.25 g/mol, XLogP of 19.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,17,18-tetramethyl-2,3,5,10,12,13,15,20-octakis-phenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 102514058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).