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

C70H66N4 — CID 136785348

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

5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-pyren-1-yl-21,23-dihydroporphyrin (PubChem CID 136785348) has the molecular formula C70H66N4 and a molecular weight of 963.33 g/mol. Its IUPAC name is 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-pyren-1-yl-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-pyren-1-yl-21,23-dihydroporphyrin
• PubChem CID: 136785348
• Molecular Formula: C70H66N4
• Molecular Weight: 963.33 g/mol
• Exact Mass: 962.53
• IUPAC Name: 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-pyren-1-yl-21,23-dihydroporphyrin
• SMILES: CC(C)(C)c1cc(-c2c3nc(c(-c4ccc5ccc6cccc7ccc4c5c67)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
• InChI: InChI=1S/C70H66N4/c1-67(2,3)47-35-45(36-48(39-47)68(4,5)6)64-55-29-27-53(71-55)63(41-17-14-13-15-18-41)54-28-30-56(72-54)65(46-37-49(69(7,8)9)40-50(38-46)70(10,11)12)58-32-34-60(74-58)66(59-33-31-57(64)73-59)52-26-24-44-22-21-42-19-16-20-43-23-25-51(52)62(44)61(42)43/h13-40,71,74H,1-12H3/b63-53-,63-54-,64-55-,64-57-,65-56-,65-58-,66-59-,66-60-
• InChIKey: UOJFNRKNJUHKEM-IZMBGZKHSA-N
• XLogP: 19.41
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.33
LogP ≤ 5	19.41
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-phenyl-20-pyren-1-yl-21,23-dihydroporphyrin?

The IUPAC name of 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-pyren-1-yl-21,23-dihydroporphyrin (CID 136785348) is 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-pyren-1-yl-21,23-dihydroporphyrin.

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

The canonical SMILES for 5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-pyren-1-yl-21,23-dihydroporphyrin is CC(C)(C)c1cc(-c2c3nc(c(-c4ccc5ccc6cccc7ccc4c5c67)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.

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

The InChIKey is UOJFNRKNJUHKEM-IZMBGZKHSA-N. The full InChI is InChI=1S/C70H66N4/c1-67(2,3)47-35-45(36-48(39-47)68(4,5)6)64-55-29-27-53(71-55)63(41-17-14-13-15-18-41)54-28-30-56(72-54)65(46-37-49(69(7,8)9)40-50(38-46)70(10,11)12)58-32-34-60(74-58)66(59-33-31-57(64)73-59)52-26-24-44-22-21-42-19-16-20-43-23-25-51(52)62(44)61(42)43/h13-40,71,74H,1-12H3/b63-53-,63-54-,64-55-,64-57-,65-56-,65-58-,66-59-,66-60-.

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

5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-pyren-1-yl-21,23-dihydroporphyrin has a molecular weight of 963.33 g/mol, XLogP of 19.41, 4 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-phenyl-20-pyren-1-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 136785348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).