5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin

C55H36N8O2S — CID 135860204

IUPAC5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
SMILESO=S(=O)(c1ccccc1)n1cc(-c2ccc(-c3c4nc(c(-c5ccncc5)c5ccc([nH]5)c(-c5ccncc5)c5nc(c(-c6ccncc6)c6ccc3[nH]6)C=C5)C=C4)cc2)c2ccccc21
InChIInChI=1S/C55H36N8O2S/c64-66(65,40-6-2-1-3-7-40)63-34-42(41-8-4-5-9-51(41)63)35-10-12-36(13-11-35)52-43-14-16-45(59-43)53(37-22-28-56-29-23-37)47-18-20-49(61-47)55(39-26-32-58-33-27-39)50-21-19-48(62-50)54(38-24-30-57-31-25-38)46-17-15-44(52)60-46/h1-34,59,62H/b52-43-,52-44-,53-45-,53-47-,54-46-,54-48-,55-49-,55-50-
InChIKeyRBDZHPBAEKWSHV-AVTQDQBTSA-N
MW873.01 g/mol
LogP12.37
Rot. Bonds7

About 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin

5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin (PubChem CID 135860204) has the molecular formula C55H36N8O2S and a molecular weight of 873.01 g/mol. Its IUPAC name is 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
PubChem CID135860204
Molecular FormulaC55H36N8O2S
Molecular Weight873.01 g/mol
Exact Mass872.27
IUPAC Name5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
SMILESO=S(=O)(c1ccccc1)n1cc(-c2ccc(-c3c4nc(c(-c5ccncc5)c5ccc([nH]5)c(-c5ccncc5)c5nc(c(-c6ccncc6)c6ccc3[nH]6)C=C5)C=C4)cc2)c2ccccc21
InChIInChI=1S/C55H36N8O2S/c64-66(65,40-6-2-1-3-7-40)63-34-42(41-8-4-5-9-51(41)63)35-10-12-36(13-11-35)52-43-14-16-45(59-43)53(37-22-28-56-29-23-37)47-18-20-49(61-47)55(39-26-32-58-33-27-39)50-21-19-48(62-50)54(38-24-30-57-31-25-38)46-17-15-44(52)60-46/h1-34,59,62H/b52-43-,52-44-,53-45-,53-47-,54-46-,54-48-,55-49-,55-50-
InChIKeyRBDZHPBAEKWSHV-AVTQDQBTSA-N
XLogP12.37
TPSA135.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.01
LogP ≤ 512.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?
The IUPAC name of 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin (CID 135860204) is 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin.
What is the SMILES notation for 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?
The canonical SMILES for 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin is O=S(=O)(c1ccccc1)n1cc(-c2ccc(-c3c4nc(c(-c5ccncc5)c5ccc([nH]5)c(-c5ccncc5)c5nc(c(-c6ccncc6)c6ccc3[nH]6)C=C5)C=C4)cc2)c2ccccc21.
What is the InChIKey of 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?
The InChIKey is RBDZHPBAEKWSHV-AVTQDQBTSA-N. The full InChI is InChI=1S/C55H36N8O2S/c64-66(65,40-6-2-1-3-7-40)63-34-42(41-8-4-5-9-51(41)63)35-10-12-36(13-11-35)52-43-14-16-45(59-43)53(37-22-28-56-29-23-37)47-18-20-49(61-47)55(39-26-32-58-33-27-39)50-21-19-48(62-50)54(38-24-30-57-31-25-38)46-17-15-44(52)60-46/h1-34,59,62H/b52-43-,52-44-,53-45-,53-47-,54-46-,54-48-,55-49-,55-50-.
What are the key properties of 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?
5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin has a molecular weight of 873.01 g/mol, XLogP of 12.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(benzenesulfonyl)indol-3-yl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 135860204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).