5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin

C90H58N8 — CID 101030343

About 5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin

5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin (PubChem CID 101030343) has the molecular formula C90H58N8 and a molecular weight of 1251.51 g/mol. Its IUPAC name is 5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin
• PubChem CID: 101030343
• Molecular Formula: C90H58N8
• Molecular Weight: 1251.51 g/mol
• Exact Mass: 1250.48
• IUPAC Name: 5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin
• SMILES: C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccc4ccc5ccc(-c6c7nc(c(-c8ccccc8)c8ccc([nH]8)c(-c8ccccc8)c8nc(c(-c9ccccc9)c9ccc6[nH]9)C=C8)C=C7)cc5c4c3)c3ccc([nH]3)c2-c2ccccc2)C=C1
• InChI: InChI=1S/C90H58N8/c1-7-19-57(20-8-1)83-67-37-41-71(91-67)85(59-23-11-3-12-24-59)75-45-49-79(95-75)89(80-50-46-76(96-80)86(60-25-13-4-14-26-60)72-42-38-68(83)92-72)63-35-33-55-31-32-56-34-36-64(54-66(56)65(55)53-63)90-81-51-47-77(97-81)87(61-27-15-5-16-28-61)73-43-39-69(93-73)84(58-21-9-2-10-22-58)70-40-44-74(94-70)88(62-29-17-6-18-30-62)78-48-52-82(90)98-78/h1-54,91,93,96,98H/b83-67-,83-68-,84-69-,84-70-,85-71-,85-75-,86-72-,86-76-,87-73-,87-77-,88-74-,88-78-,89-79-,89-80-,90-81-,90-82-
• InChIKey: XYSGRDOVTPDRLA-KFFLRWGMSA-N
• XLogP: 23.27
• TPSA: 114.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.51
LogP ≤ 5	23.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin (CID 101030343) is 5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin is C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccc4ccc5ccc(-c6c7nc(c(-c8ccccc8)c8ccc([nH]8)c(-c8ccccc8)c8nc(c(-c9ccccc9)c9ccc6[nH]9)C=C8)C=C7)cc5c4c3)c3ccc([nH]3)c2-c2ccccc2)C=C1.

What is the InChIKey of 5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin?

The InChIKey is XYSGRDOVTPDRLA-KFFLRWGMSA-N. The full InChI is InChI=1S/C90H58N8/c1-7-19-57(20-8-1)83-67-37-41-71(91-67)85(59-23-11-3-12-24-59)75-45-49-79(95-75)89(80-50-46-76(96-80)86(60-25-13-4-14-26-60)72-42-38-68(83)92-72)63-35-33-55-31-32-56-34-36-64(54-66(56)65(55)53-63)90-81-51-47-77(97-81)87(61-27-15-5-16-28-61)73-43-39-69(93-73)84(58-21-9-2-10-22-58)70-40-44-74(94-70)88(62-29-17-6-18-30-62)78-48-52-82(90)98-78/h1-54,91,93,96,98H/b83-67-,83-68-,84-69-,84-70-,85-71-,85-75-,86-72-,86-76-,87-73-,87-77-,88-74-,88-78-,89-79-,89-80-,90-81-,90-82-.

What are the key properties of 5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin?

5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin has a molecular weight of 1251.51 g/mol, XLogP of 23.27, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin is sourced from PubChem (CID 101030343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).