36-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]-3,12,21,30-tetrazapentacyclo[31.4.0.05,10.014,19.023,28]heptatriaconta-6,8,15,17,24,26,34,36-octaene

C89H98N8O — CID 136783377

IUPAC36-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]-3,12,21,30-tetrazapentacyclo[31.4.0.05,10.014,19.023,28]heptatriaconta-6,8,15,17,24,26,34,36-octaene
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(OC6=CC7CNCC8C=CC=CC8CNCC8C=CC=CC8CNCC8C=CC=CC8CNCCC7C=C6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C89H98N8O/c1-87(2,3)70-31-22-59(23-32-70)83-75-40-42-77(94-75)84(60-24-33-71(34-25-60)88(4,5)6)79-44-46-81(96-79)86(82-47-45-80(97-82)85(78-43-41-76(83)95-78)61-26-35-72(36-27-61)89(7,8)9)62-29-37-73(38-30-62)98-74-39-28-58-48-49-90-51-63-16-10-11-17-64(63)52-91-53-65-18-12-13-19-66(65)54-92-55-67-20-14-15-21-68(67)56-93-57-69(58)50-74/h10-47,50,58,63-69,90-94,97H,48-49,51-57H2,1-9H3/b83-75-,83-76-,84-77-,84-79-,85-78-,85-80-,86-81-,86-82-
InChIKeyKKWCPXXLDIVHPQ-PPPXYBJRSA-N
MW1295.82 g/mol
LogP19.12
Rot. Bonds6

About 36-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]-3,12,21,30-tetrazapentacyclo[31.4.0.05,10.014,19.023,28]heptatriaconta-6,8,15,17,24,26,34,36-octaene

36-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]-3,12,21,30-tetrazapentacyclo[31.4.0.05,10.014,19.023,28]heptatriaconta-6,8,15,17,24,26,34,36-octaene (PubChem CID 136783377) has the molecular formula C89H98N8O and a molecular weight of 1295.82 g/mol. Its IUPAC name is 36-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]-3,12,21,30-tetrazapentacyclo[31.4.0.05,10.014,19.023,28]heptatriaconta-6,8,15,17,24,26,34,36-octaene.

Molecular Properties

Compound Name36-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]-3,12,21,30-tetrazapentacyclo[31.4.0.05,10.014,19.023,28]heptatriaconta-6,8,15,17,24,26,34,36-octaene
PubChem CID136783377
Molecular FormulaC89H98N8O
Molecular Weight1295.82 g/mol
Exact Mass1294.79
IUPAC Name36-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]-3,12,21,30-tetrazapentacyclo[31.4.0.05,10.014,19.023,28]heptatriaconta-6,8,15,17,24,26,34,36-octaene
SMILESCC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(OC6=CC7CNCC8C=CC=CC8CNCC8C=CC=CC8CNCC8C=CC=CC8CNCCC7C=C6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C89H98N8O/c1-87(2,3)70-31-22-59(23-32-70)83-75-40-42-77(94-75)84(60-24-33-71(34-25-60)88(4,5)6)79-44-46-81(96-79)86(82-47-45-80(97-82)85(78-43-41-76(83)95-78)61-26-35-72(36-27-61)89(7,8)9)62-29-37-73(38-30-62)98-74-39-28-58-48-49-90-51-63-16-10-11-17-64(63)52-91-53-65-18-12-13-19-66(65)54-92-55-67-20-14-15-21-68(67)56-93-57-69(58)50-74/h10-47,50,58,63-69,90-94,97H,48-49,51-57H2,1-9H3/b83-75-,83-76-,84-77-,84-79-,85-78-,85-80-,86-81-,86-82-
InChIKeyKKWCPXXLDIVHPQ-PPPXYBJRSA-N
XLogP19.12
TPSA114.71 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.82
LogP ≤ 519.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 36-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]-3,12,21,30-tetrazapentacyclo[31.4.0.05,10.014,19.023,28]heptatriaconta-6,8,15,17,24,26,34,36-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 36-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]-3,12,21,30-tetrazapentacyclo[31.4.0.05,10.014,19.023,28]heptatriaconta-6,8,15,17,24,26,34,36-octaene?
The IUPAC name of 36-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]-3,12,21,30-tetrazapentacyclo[31.4.0.05,10.014,19.023,28]heptatriaconta-6,8,15,17,24,26,34,36-octaene (CID 136783377) is 36-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]-3,12,21,30-tetrazapentacyclo[31.4.0.05,10.014,19.023,28]heptatriaconta-6,8,15,17,24,26,34,36-octaene.
What is the SMILES notation for 36-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]-3,12,21,30-tetrazapentacyclo[31.4.0.05,10.014,19.023,28]heptatriaconta-6,8,15,17,24,26,34,36-octaene?
The canonical SMILES for 36-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]-3,12,21,30-tetrazapentacyclo[31.4.0.05,10.014,19.023,28]heptatriaconta-6,8,15,17,24,26,34,36-octaene is CC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(C)(C)C)cc4)c4nc(c(-c5ccc(OC6=CC7CNCC8C=CC=CC8CNCC8C=CC=CC8CNCC8C=CC=CC8CNCCC7C=C6)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 36-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]-3,12,21,30-tetrazapentacyclo[31.4.0.05,10.014,19.023,28]heptatriaconta-6,8,15,17,24,26,34,36-octaene?
The InChIKey is KKWCPXXLDIVHPQ-PPPXYBJRSA-N. The full InChI is InChI=1S/C89H98N8O/c1-87(2,3)70-31-22-59(23-32-70)83-75-40-42-77(94-75)84(60-24-33-71(34-25-60)88(4,5)6)79-44-46-81(96-79)86(82-47-45-80(97-82)85(78-43-41-76(83)95-78)61-26-35-72(36-27-61)89(7,8)9)62-29-37-73(38-30-62)98-74-39-28-58-48-49-90-51-63-16-10-11-17-64(63)52-91-53-65-18-12-13-19-66(65)54-92-55-67-20-14-15-21-68(67)56-93-57-69(58)50-74/h10-47,50,58,63-69,90-94,97H,48-49,51-57H2,1-9H3/b83-75-,83-76-,84-77-,84-79-,85-78-,85-80-,86-81-,86-82-.
What are the key properties of 36-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]-3,12,21,30-tetrazapentacyclo[31.4.0.05,10.014,19.023,28]heptatriaconta-6,8,15,17,24,26,34,36-octaene?
36-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]-3,12,21,30-tetrazapentacyclo[31.4.0.05,10.014,19.023,28]heptatriaconta-6,8,15,17,24,26,34,36-octaene has a molecular weight of 1295.82 g/mol, XLogP of 19.12, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 36-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]-3,12,21,30-tetrazapentacyclo[31.4.0.05,10.014,19.023,28]heptatriaconta-6,8,15,17,24,26,34,36-octaene is sourced from PubChem (CID 136783377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).