5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-3-pyridinyl]-20-pyren-1-yl-21,23-dihydroporphyrin

C93H58N10O6S3 — CID 89032286

IUPAC5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-3-pyridinyl]-20-pyren-1-yl-21,23-dihydroporphyrin
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cncc(-c3c4nc(c(-c5cncc(-c6cn(S(=O)(=O)c7ccccc7)c7ccccc67)c5)c5ccc([nH]5)c(-c5ccc6ccc7cccc8ccc5c6c78)c5nc(c(-c6cncc(-c7cn(S(=O)(=O)c8ccccc8)c8ccccc78)c6)c6ccc3[nH]6)C=C5)C=C4)c2)c2ccccc21
InChIInChI=1S/C93H58N10O6S3/c104-110(105,66-19-4-1-5-20-66)101-54-74(69-25-10-13-28-85(69)101)60-45-63(51-94-48-60)90-77-37-39-79(97-77)91(64-46-61(49-95-52-64)75-55-102(86-29-14-11-26-70(75)86)111(106,107)67-21-6-2-7-22-67)81-41-43-83(99-81)93(73-36-34-59-32-31-57-17-16-18-58-33-35-72(73)89(59)88(57)58)84-44-42-82(100-84)92(80-40-38-78(90)98-80)65-47-62(50-96-53-65)76-56-103(87-30-15-12-27-71(76)87)112(108,109)68-23-8-3-9-24-68/h1-56,97,100H/b90-77-,90-78-,91-79-,91-81-,92-80-,92-82-,93-83-,93-84-
InChIKeyNSOPLDQTVJQLGL-ZSLIYFJXSA-N
MW1507.75 g/mol
LogP20.98
Rot. Bonds13

About 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-3-pyridinyl]-20-pyren-1-yl-21,23-dihydroporphyrin

5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-3-pyridinyl]-20-pyren-1-yl-21,23-dihydroporphyrin (PubChem CID 89032286) has the molecular formula C93H58N10O6S3 and a molecular weight of 1507.75 g/mol. Its IUPAC name is 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-3-pyridinyl]-20-pyren-1-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-3-pyridinyl]-20-pyren-1-yl-21,23-dihydroporphyrin
PubChem CID89032286
Molecular FormulaC93H58N10O6S3
Molecular Weight1507.75 g/mol
Exact Mass1506.37
IUPAC Name5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-3-pyridinyl]-20-pyren-1-yl-21,23-dihydroporphyrin
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cncc(-c3c4nc(c(-c5cncc(-c6cn(S(=O)(=O)c7ccccc7)c7ccccc67)c5)c5ccc([nH]5)c(-c5ccc6ccc7cccc8ccc5c6c78)c5nc(c(-c6cncc(-c7cn(S(=O)(=O)c8ccccc8)c8ccccc78)c6)c6ccc3[nH]6)C=C5)C=C4)c2)c2ccccc21
InChIInChI=1S/C93H58N10O6S3/c104-110(105,66-19-4-1-5-20-66)101-54-74(69-25-10-13-28-85(69)101)60-45-63(51-94-48-60)90-77-37-39-79(97-77)91(64-46-61(49-95-52-64)75-55-102(86-29-14-11-26-70(75)86)111(106,107)67-21-6-2-7-22-67)81-41-43-83(99-81)93(73-36-34-59-32-31-57-17-16-18-58-33-35-72(73)89(59)88(57)58)84-44-42-82(100-84)92(80-40-38-78(90)98-80)65-47-62(50-96-53-65)76-56-103(87-30-15-12-27-71(76)87)112(108,109)68-23-8-3-9-24-68/h1-56,97,100H/b90-77-,90-78-,91-79-,91-81-,92-80-,92-82-,93-83-,93-84-
InChIKeyNSOPLDQTVJQLGL-ZSLIYFJXSA-N
XLogP20.98
TPSA213.24 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001507.75
LogP ≤ 520.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-3-pyridinyl]-20-pyren-1-yl-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-3-pyridinyl]-20-pyren-1-yl-21,23-dihydroporphyrin (CID 89032286) is 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-3-pyridinyl]-20-pyren-1-yl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-3-pyridinyl]-20-pyren-1-yl-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-3-pyridinyl]-20-pyren-1-yl-21,23-dihydroporphyrin is O=S(=O)(c1ccccc1)n1cc(-c2cncc(-c3c4nc(c(-c5cncc(-c6cn(S(=O)(=O)c7ccccc7)c7ccccc67)c5)c5ccc([nH]5)c(-c5ccc6ccc7cccc8ccc5c6c78)c5nc(c(-c6cncc(-c7cn(S(=O)(=O)c8ccccc8)c8ccccc78)c6)c6ccc3[nH]6)C=C5)C=C4)c2)c2ccccc21.
What is the InChIKey of 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-3-pyridinyl]-20-pyren-1-yl-21,23-dihydroporphyrin?
The InChIKey is NSOPLDQTVJQLGL-ZSLIYFJXSA-N. The full InChI is InChI=1S/C93H58N10O6S3/c104-110(105,66-19-4-1-5-20-66)101-54-74(69-25-10-13-28-85(69)101)60-45-63(51-94-48-60)90-77-37-39-79(97-77)91(64-46-61(49-95-52-64)75-55-102(86-29-14-11-26-70(75)86)111(106,107)67-21-6-2-7-22-67)81-41-43-83(99-81)93(73-36-34-59-32-31-57-17-16-18-58-33-35-72(73)89(59)88(57)58)84-44-42-82(100-84)92(80-40-38-78(90)98-80)65-47-62(50-96-53-65)76-56-103(87-30-15-12-27-71(76)87)112(108,109)68-23-8-3-9-24-68/h1-56,97,100H/b90-77-,90-78-,91-79-,91-81-,92-80-,92-82-,93-83-,93-84-.
What are the key properties of 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-3-pyridinyl]-20-pyren-1-yl-21,23-dihydroporphyrin?
5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-3-pyridinyl]-20-pyren-1-yl-21,23-dihydroporphyrin has a molecular weight of 1507.75 g/mol, XLogP of 20.98, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris[5-[1-(benzenesulfonyl)indol-3-yl]-3-pyridinyl]-20-pyren-1-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 89032286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).