5,15-bis(3,5-ditert-butylphenyl)-10-(3,8-dibutylpyren-1-yl)-20-phenyl-21,23-dihydroporphyrin

C78H82N4 — CID 136785352

About 5,15-bis(3,5-ditert-butylphenyl)-10-(3,8-dibutylpyren-1-yl)-20-phenyl-21,23-dihydroporphyrin

5,15-bis(3,5-ditert-butylphenyl)-10-(3,8-dibutylpyren-1-yl)-20-phenyl-21,23-dihydroporphyrin (PubChem CID 136785352) has the molecular formula C78H82N4 and a molecular weight of 1075.54 g/mol. Its IUPAC name is 5,15-bis(3,5-ditert-butylphenyl)-10-(3,8-dibutylpyren-1-yl)-20-phenyl-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,15-bis(3,5-ditert-butylphenyl)-10-(3,8-dibutylpyren-1-yl)-20-phenyl-21,23-dihydroporphyrin
• PubChem CID: 136785352
• Molecular Formula: C78H82N4
• Molecular Weight: 1075.54 g/mol
• Exact Mass: 1074.65
• IUPAC Name: 5,15-bis(3,5-ditert-butylphenyl)-10-(3,8-dibutylpyren-1-yl)-20-phenyl-21,23-dihydroporphyrin
• SMILES: CCCCc1ccc2ccc3c(CCCC)cc(-c4c5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccc4[nH]7)C=C6)C=C5)c4ccc1c2c34
• InChI: InChI=1S/C78H82N4/c1-15-17-22-47-26-27-49-28-29-58-50(23-18-16-2)44-60(59-31-30-57(47)69(49)73(58)59)74-67-38-36-65(81-67)71(51-40-53(75(3,4)5)45-54(41-51)76(6,7)8)63-34-32-61(79-63)70(48-24-20-19-21-25-48)62-33-35-64(80-62)72(66-37-39-68(74)82-66)52-42-55(77(9,10)11)46-56(43-52)78(12,13)14/h19-21,24-46,79,82H,15-18,22-23H2,1-14H3/b70-61-,70-62-,71-63-,71-65-,72-64-,72-66-,74-67-,74-68-
• InChIKey: WRYMNOFPEUFOHW-IPODRXSKSA-N
• XLogP: 22.10
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.54
LogP ≤ 5	22.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(3,5-ditert-butylphenyl)-10-(3,8-dibutylpyren-1-yl)-20-phenyl-21,23-dihydroporphyrin?

The IUPAC name of 5,15-bis(3,5-ditert-butylphenyl)-10-(3,8-dibutylpyren-1-yl)-20-phenyl-21,23-dihydroporphyrin (CID 136785352) is 5,15-bis(3,5-ditert-butylphenyl)-10-(3,8-dibutylpyren-1-yl)-20-phenyl-21,23-dihydroporphyrin.

What is the SMILES notation for 5,15-bis(3,5-ditert-butylphenyl)-10-(3,8-dibutylpyren-1-yl)-20-phenyl-21,23-dihydroporphyrin?

The canonical SMILES for 5,15-bis(3,5-ditert-butylphenyl)-10-(3,8-dibutylpyren-1-yl)-20-phenyl-21,23-dihydroporphyrin is CCCCc1ccc2ccc3c(CCCC)cc(-c4c5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc([nH]6)c(-c6ccccc6)c6nc(c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccc4[nH]7)C=C6)C=C5)c4ccc1c2c34.

What is the InChIKey of 5,15-bis(3,5-ditert-butylphenyl)-10-(3,8-dibutylpyren-1-yl)-20-phenyl-21,23-dihydroporphyrin?

The InChIKey is WRYMNOFPEUFOHW-IPODRXSKSA-N. The full InChI is InChI=1S/C78H82N4/c1-15-17-22-47-26-27-49-28-29-58-50(23-18-16-2)44-60(59-31-30-57(47)69(49)73(58)59)74-67-38-36-65(81-67)71(51-40-53(75(3,4)5)45-54(41-51)76(6,7)8)63-34-32-61(79-63)70(48-24-20-19-21-25-48)62-33-35-64(80-62)72(66-37-39-68(74)82-66)52-42-55(77(9,10)11)46-56(43-52)78(12,13)14/h19-21,24-46,79,82H,15-18,22-23H2,1-14H3/b70-61-,70-62-,71-63-,71-65-,72-64-,72-66-,74-67-,74-68-.

What are the key properties of 5,15-bis(3,5-ditert-butylphenyl)-10-(3,8-dibutylpyren-1-yl)-20-phenyl-21,23-dihydroporphyrin?

5,15-bis(3,5-ditert-butylphenyl)-10-(3,8-dibutylpyren-1-yl)-20-phenyl-21,23-dihydroporphyrin has a molecular weight of 1075.54 g/mol, XLogP of 22.10, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,15-bis(3,5-ditert-butylphenyl)-10-(3,8-dibutylpyren-1-yl)-20-phenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 136785352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).