5-[10,20-bis(3,5-ditert-butylphenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarbonitrile

C62H67BN6O2 — CID 135616881

About 5-[10,20-bis(3,5-ditert-butylphenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarbonitrile

5-[10,20-bis(3,5-ditert-butylphenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarbonitrile (PubChem CID 135616881) has the molecular formula C62H67BN6O2 and a molecular weight of 939.07 g/mol. Its IUPAC name is 5-[10,20-bis(3,5-ditert-butylphenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[10,20-bis(3,5-ditert-butylphenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 135616881
• Molecular Formula: C62H67BN6O2
• Molecular Weight: 939.07 g/mol
• Exact Mass: 938.54
• IUPAC Name: 5-[10,20-bis(3,5-ditert-butylphenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarbonitrile
• SMILES: CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C#N)cc(C#N)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(B5OC(C)(C)C(C)(C)O5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
• InChI: InChI=1S/C62H67BN6O2/c1-57(2,3)41-28-39(29-42(32-41)58(4,5)6)54-47-19-17-45(66-47)53(38-26-36(34-64)25-37(27-38)35-65)46-18-20-48(67-46)55(40-30-43(59(7,8)9)33-44(31-40)60(10,11)12)50-22-24-52(69-50)56(51-23-21-49(54)68-51)63-70-61(13,14)62(15,16)71-63/h17-33,66,69H,1-16H3/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51+,56-52+
• InChIKey: VFISDCYYBDJPDU-VUURASSBSA-N
• XLogP: 14.89
• TPSA: 123.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.07
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[10,20-bis(3,5-ditert-butylphenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[10,20-bis(3,5-ditert-butylphenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarbonitrile (CID 135616881) is 5-[10,20-bis(3,5-ditert-butylphenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[10,20-bis(3,5-ditert-butylphenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[10,20-bis(3,5-ditert-butylphenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarbonitrile is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C#N)cc(C#N)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(B5OC(C)(C)C(C)(C)O5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.

What is the InChIKey of 5-[10,20-bis(3,5-ditert-butylphenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarbonitrile?

The InChIKey is VFISDCYYBDJPDU-VUURASSBSA-N. The full InChI is InChI=1S/C62H67BN6O2/c1-57(2,3)41-28-39(29-42(32-41)58(4,5)6)54-47-19-17-45(66-47)53(38-26-36(34-64)25-37(27-38)35-65)46-18-20-48(67-46)55(40-30-43(59(7,8)9)33-44(31-40)60(10,11)12)50-22-24-52(69-50)56(51-23-21-49(54)68-51)63-70-61(13,14)62(15,16)71-63/h17-33,66,69H,1-16H3/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51+,56-52+.

What are the key properties of 5-[10,20-bis(3,5-ditert-butylphenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarbonitrile?

5-[10,20-bis(3,5-ditert-butylphenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarbonitrile has a molecular weight of 939.07 g/mol, XLogP of 14.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[10,20-bis(3,5-ditert-butylphenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 135616881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).