2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5,6-dichloroisoindole-1,3-dione

C56H55Cl2N5O2 — CID 136765107

About 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5,6-dichloroisoindole-1,3-dione

2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5,6-dichloroisoindole-1,3-dione (PubChem CID 136765107) has the molecular formula C56H55Cl2N5O2 and a molecular weight of 900.99 g/mol. Its IUPAC name is 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5,6-dichloroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5,6-dichloroisoindole-1,3-dione
• PubChem CID: 136765107
• Molecular Formula: C56H55Cl2N5O2
• Molecular Weight: 900.99 g/mol
• Exact Mass: 899.37
• IUPAC Name: 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5,6-dichloroisoindole-1,3-dione
• SMILES: CC(C)(C)c1cc(-c2c3nc(c(N4C(=O)c5cc(Cl)c(Cl)cc5C4=O)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
• InChI: InChI=1S/C56H55Cl2N5O2/c1-53(2,3)32-21-30(22-33(25-32)54(4,5)6)48-42-15-13-36(59-42)27-37-14-16-43(60-37)49(31-23-34(55(7,8)9)26-35(24-31)56(10,11)12)45-18-20-47(62-45)50(46-19-17-44(48)61-46)63-51(64)38-28-40(57)41(58)29-39(38)52(63)65/h13-29,59,62H,1-12H3/b36-27-,37-27-,48-42-,48-44-,49-43-,49-45-,50-46+,50-47+
• InChIKey: APONAYCEBGSTFF-QYEKJRLYSA-N
• XLogP: 15.29
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.99
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5,6-dichloroisoindole-1,3-dione?

The IUPAC name of 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5,6-dichloroisoindole-1,3-dione (CID 136765107) is 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5,6-dichloroisoindole-1,3-dione.

What is the SMILES notation for 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5,6-dichloroisoindole-1,3-dione?

The canonical SMILES for 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5,6-dichloroisoindole-1,3-dione is CC(C)(C)c1cc(-c2c3nc(c(N4C(=O)c5cc(Cl)c(Cl)cc5C4=O)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.

What is the InChIKey of 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5,6-dichloroisoindole-1,3-dione?

The InChIKey is APONAYCEBGSTFF-QYEKJRLYSA-N. The full InChI is InChI=1S/C56H55Cl2N5O2/c1-53(2,3)32-21-30(22-33(25-32)54(4,5)6)48-42-15-13-36(59-42)27-37-14-16-43(60-37)49(31-23-34(55(7,8)9)26-35(24-31)56(10,11)12)45-18-20-47(62-45)50(46-19-17-44(48)61-46)63-51(64)38-28-40(57)41(58)29-39(38)52(63)65/h13-29,59,62H,1-12H3/b36-27-,37-27-,48-42-,48-44-,49-43-,49-45-,50-46+,50-47+.

What are the key properties of 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5,6-dichloroisoindole-1,3-dione?

2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5,6-dichloroisoindole-1,3-dione has a molecular weight of 900.99 g/mol, XLogP of 15.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-5,6-dichloroisoindole-1,3-dione is sourced from PubChem (CID 136765107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).