2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-4,5,6,7-tetramethylisoindole-1,3-dione

C60H65N5O2 — CID 136707692

About 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-4,5,6,7-tetramethylisoindole-1,3-dione

2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-4,5,6,7-tetramethylisoindole-1,3-dione (PubChem CID 136707692) has the molecular formula C60H65N5O2 and a molecular weight of 888.21 g/mol. Its IUPAC name is 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-4,5,6,7-tetramethylisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-4,5,6,7-tetramethylisoindole-1,3-dione
• PubChem CID: 136707692
• Molecular Formula: C60H65N5O2
• Molecular Weight: 888.21 g/mol
• Exact Mass: 887.51
• IUPAC Name: 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-4,5,6,7-tetramethylisoindole-1,3-dione
• SMILES: Cc1c(C)c(C)c2c(c1C)C(=O)N(c1c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc(cc5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc1[nH]6)C=C5)[nH]4)C=C3)C2=O
• InChI: InChI=1S/C60H65N5O2/c1-32-33(2)35(4)51-50(34(32)3)55(66)65(56(51)67)54-48-23-21-46(63-48)52(36-25-38(57(5,6)7)29-39(26-36)58(8,9)10)44-19-17-42(61-44)31-43-18-20-45(62-43)53(47-22-24-49(54)64-47)37-27-40(59(11,12)13)30-41(28-37)60(14,15)16/h17-31,61,64H,1-16H3/b42-31-,43-31-,52-44-,52-46-,53-45-,53-47-,54-48+,54-49+
• InChIKey: UCADMGJKDBOAJI-CJXGIPDTSA-N
• XLogP: 15.21
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.21
LogP ≤ 5	15.21
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]-4,5,6,7-tetramethylisoindole-1,3-dione?

The IUPAC name of 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-4,5,6,7-tetramethylisoindole-1,3-dione (CID 136707692) is 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-4,5,6,7-tetramethylisoindole-1,3-dione.

What is the SMILES notation for 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-4,5,6,7-tetramethylisoindole-1,3-dione?

The canonical SMILES for 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-4,5,6,7-tetramethylisoindole-1,3-dione is Cc1c(C)c(C)c2c(c1C)C(=O)N(c1c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc(cc5nc(c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccc1[nH]6)C=C5)[nH]4)C=C3)C2=O.

What is the InChIKey of 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-4,5,6,7-tetramethylisoindole-1,3-dione?

The InChIKey is UCADMGJKDBOAJI-CJXGIPDTSA-N. The full InChI is InChI=1S/C60H65N5O2/c1-32-33(2)35(4)51-50(34(32)3)55(66)65(56(51)67)54-48-23-21-46(63-48)52(36-25-38(57(5,6)7)29-39(26-36)58(8,9)10)44-19-17-42(61-44)31-43-18-20-45(62-43)53(47-22-24-49(54)64-47)37-27-40(59(11,12)13)30-41(28-37)60(14,15)16/h17-31,61,64H,1-16H3/b42-31-,43-31-,52-44-,52-46-,53-45-,53-47-,54-48+,54-49+.

What are the key properties of 2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-4,5,6,7-tetramethylisoindole-1,3-dione?

2-[10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-4,5,6,7-tetramethylisoindole-1,3-dione has a molecular weight of 888.21 g/mol, XLogP of 15.21, 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]-4,5,6,7-tetramethylisoindole-1,3-dione is sourced from PubChem (CID 136707692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).