5,10,15-tris(2,4,6-triphenylphenyl)-22,24-dihydro-21H-corrin

C91H62N4 — CID 102481735

IUPAC5,10,15-tris(2,4,6-triphenylphenyl)-22,24-dihydro-21H-corrin
SMILESC1=Cc2nc1c(-c1c(-c3ccccc3)cc(-c3ccccc3)cc1-c1ccccc1)c1ccc([nH]1)c(-c1c(-c3ccccc3)cc(-c3ccccc3)cc1-c1ccccc1)c1ccc([nH]1)c1ccc([nH]1)c2-c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C91H62N4/c1-10-28-60(29-11-1)69-54-72(63-34-16-4-17-35-63)86(73(55-69)64-36-18-5-19-37-64)89-80-48-46-78(92-80)79-47-49-81(93-79)90(87-74(65-38-20-6-21-39-65)56-70(61-30-12-2-13-31-61)57-75(87)66-40-22-7-23-41-66)83-51-53-85(95-83)91(84-52-50-82(89)94-84)88-76(67-42-24-8-25-43-67)58-71(62-32-14-3-15-33-62)59-77(88)68-44-26-9-27-45-68/h1-59,92-94H/b79-78-,89-80+,89-82+,90-81+,90-83+,91-84+,91-85+
InChIKeyMVUILUVQCWKAHG-MZEGPSSHSA-N
MW1211.53 g/mol
LogP24.70
Rot. Bonds12

About 5,10,15-tris(2,4,6-triphenylphenyl)-22,24-dihydro-21H-corrin

5,10,15-tris(2,4,6-triphenylphenyl)-22,24-dihydro-21H-corrin (PubChem CID 102481735) has the molecular formula C91H62N4 and a molecular weight of 1211.53 g/mol. Its IUPAC name is 5,10,15-tris(2,4,6-triphenylphenyl)-22,24-dihydro-21H-corrin.

Molecular Properties

Compound Name5,10,15-tris(2,4,6-triphenylphenyl)-22,24-dihydro-21H-corrin
PubChem CID102481735
Molecular FormulaC91H62N4
Molecular Weight1211.53 g/mol
Exact Mass1210.50
IUPAC Name5,10,15-tris(2,4,6-triphenylphenyl)-22,24-dihydro-21H-corrin
SMILESC1=Cc2nc1c(-c1c(-c3ccccc3)cc(-c3ccccc3)cc1-c1ccccc1)c1ccc([nH]1)c(-c1c(-c3ccccc3)cc(-c3ccccc3)cc1-c1ccccc1)c1ccc([nH]1)c1ccc([nH]1)c2-c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C91H62N4/c1-10-28-60(29-11-1)69-54-72(63-34-16-4-17-35-63)86(73(55-69)64-36-18-5-19-37-64)89-80-48-46-78(92-80)79-47-49-81(93-79)90(87-74(65-38-20-6-21-39-65)56-70(61-30-12-2-13-31-61)57-75(87)66-40-22-7-23-41-66)83-51-53-85(95-83)91(84-52-50-82(89)94-84)88-76(67-42-24-8-25-43-67)58-71(62-32-14-3-15-33-62)59-77(88)68-44-26-9-27-45-68/h1-59,92-94H/b79-78-,89-80+,89-82+,90-81+,90-83+,91-84+,91-85+
InChIKeyMVUILUVQCWKAHG-MZEGPSSHSA-N
XLogP24.70
TPSA60.26 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001211.53
LogP ≤ 524.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2,4,6-triphenylphenyl)-22,24-dihydro-21H-corrin?
The IUPAC name of 5,10,15-tris(2,4,6-triphenylphenyl)-22,24-dihydro-21H-corrin (CID 102481735) is 5,10,15-tris(2,4,6-triphenylphenyl)-22,24-dihydro-21H-corrin.
What is the SMILES notation for 5,10,15-tris(2,4,6-triphenylphenyl)-22,24-dihydro-21H-corrin?
The canonical SMILES for 5,10,15-tris(2,4,6-triphenylphenyl)-22,24-dihydro-21H-corrin is C1=Cc2nc1c(-c1c(-c3ccccc3)cc(-c3ccccc3)cc1-c1ccccc1)c1ccc([nH]1)c(-c1c(-c3ccccc3)cc(-c3ccccc3)cc1-c1ccccc1)c1ccc([nH]1)c1ccc([nH]1)c2-c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 5,10,15-tris(2,4,6-triphenylphenyl)-22,24-dihydro-21H-corrin?
The InChIKey is MVUILUVQCWKAHG-MZEGPSSHSA-N. The full InChI is InChI=1S/C91H62N4/c1-10-28-60(29-11-1)69-54-72(63-34-16-4-17-35-63)86(73(55-69)64-36-18-5-19-37-64)89-80-48-46-78(92-80)79-47-49-81(93-79)90(87-74(65-38-20-6-21-39-65)56-70(61-30-12-2-13-31-61)57-75(87)66-40-22-7-23-41-66)83-51-53-85(95-83)91(84-52-50-82(89)94-84)88-76(67-42-24-8-25-43-67)58-71(62-32-14-3-15-33-62)59-77(88)68-44-26-9-27-45-68/h1-59,92-94H/b79-78-,89-80+,89-82+,90-81+,90-83+,91-84+,91-85+.
What are the key properties of 5,10,15-tris(2,4,6-triphenylphenyl)-22,24-dihydro-21H-corrin?
5,10,15-tris(2,4,6-triphenylphenyl)-22,24-dihydro-21H-corrin has a molecular weight of 1211.53 g/mol, XLogP of 24.70, 12 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(2,4,6-triphenylphenyl)-22,24-dihydro-21H-corrin is sourced from PubChem (CID 102481735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).