(4Z,9Z)-10,20-bis(3,5-ditert-butylphenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-(2,4,6-trimethylphenyl)-1,20,21,23-tetrahydroporphyrin

C69H81BN4O2 — CID 136598564

About (4Z,9Z)-10,20-bis(3,5-ditert-butylphenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-(2,4,6-trimethylphenyl)-1,20,21,23-tetrahydroporphyrin

(4Z,9Z)-10,20-bis(3,5-ditert-butylphenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-(2,4,6-trimethylphenyl)-1,20,21,23-tetrahydroporphyrin (PubChem CID 136598564) has the molecular formula C69H81BN4O2 and a molecular weight of 1009.24 g/mol. Its IUPAC name is (4Z,9Z)-10,20-bis(3,5-ditert-butylphenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-(2,4,6-trimethylphenyl)-1,20,21,23-tetrahydroporphyrin.

Molecular Properties

• Compound Name: (4Z,9Z)-10,20-bis(3,5-ditert-butylphenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-(2,4,6-trimethylphenyl)-1,20,21,23-tetrahydroporphyrin
• PubChem CID: 136598564
• Molecular Formula: C69H81BN4O2
• Molecular Weight: 1009.24 g/mol
• Exact Mass: 1008.65
• IUPAC Name: (4Z,9Z)-10,20-bis(3,5-ditert-butylphenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-(2,4,6-trimethylphenyl)-1,20,21,23-tetrahydroporphyrin
• SMILES: Cc1cc(C)c(C2=C3C=CC(=N3)C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C3C=C/C(=C(\c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)C4=N/C(=C(/c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)N3)c(C)c1
• InChI: InChI=1S/C69H81BN4O2/c1-40-32-41(2)59(42(3)33-40)63-57-30-28-55(73-57)61(44-34-46(64(4,5)6)38-47(35-44)65(7,8)9)53-26-24-51(71-53)60(43-20-22-50(23-21-43)70-75-68(16,17)69(18,19)76-70)52-25-27-54(72-52)62(56-29-31-58(63)74-56)45-36-48(66(10,11)12)39-49(37-45)67(13,14)15/h20-39,53,61,71,74H,1-19H3/b60-51-,62-54-,63-57?
• InChIKey: NIPCCCPMOPDFEB-MFTKPBOZSA-N
• XLogP: 15.71
• TPSA: 71.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.24
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z,9Z)-10,20-bis(3,5-ditert-butylphenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-(2,4,6-trimethylphenyl)-1,20,21,23-tetrahydroporphyrin?

The IUPAC name of (4Z,9Z)-10,20-bis(3,5-ditert-butylphenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-(2,4,6-trimethylphenyl)-1,20,21,23-tetrahydroporphyrin (CID 136598564) is (4Z,9Z)-10,20-bis(3,5-ditert-butylphenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-(2,4,6-trimethylphenyl)-1,20,21,23-tetrahydroporphyrin.

What is the SMILES notation for (4Z,9Z)-10,20-bis(3,5-ditert-butylphenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-(2,4,6-trimethylphenyl)-1,20,21,23-tetrahydroporphyrin?

The canonical SMILES for (4Z,9Z)-10,20-bis(3,5-ditert-butylphenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-(2,4,6-trimethylphenyl)-1,20,21,23-tetrahydroporphyrin is Cc1cc(C)c(C2=C3C=CC(=N3)C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C3C=C/C(=C(\c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)C4=N/C(=C(/c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)N3)c(C)c1.

What is the InChIKey of (4Z,9Z)-10,20-bis(3,5-ditert-butylphenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-(2,4,6-trimethylphenyl)-1,20,21,23-tetrahydroporphyrin?

The InChIKey is NIPCCCPMOPDFEB-MFTKPBOZSA-N. The full InChI is InChI=1S/C69H81BN4O2/c1-40-32-41(2)59(42(3)33-40)63-57-30-28-55(73-57)61(44-34-46(64(4,5)6)38-47(35-44)65(7,8)9)53-26-24-51(71-53)60(43-20-22-50(23-21-43)70-75-68(16,17)69(18,19)76-70)52-25-27-54(72-52)62(56-29-31-58(63)74-56)45-36-48(66(10,11)12)39-49(37-45)67(13,14)15/h20-39,53,61,71,74H,1-19H3/b60-51-,62-54-,63-57?.

What are the key properties of (4Z,9Z)-10,20-bis(3,5-ditert-butylphenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-(2,4,6-trimethylphenyl)-1,20,21,23-tetrahydroporphyrin?

(4Z,9Z)-10,20-bis(3,5-ditert-butylphenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-(2,4,6-trimethylphenyl)-1,20,21,23-tetrahydroporphyrin has a molecular weight of 1009.24 g/mol, XLogP of 15.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,9Z)-10,20-bis(3,5-ditert-butylphenyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-15-(2,4,6-trimethylphenyl)-1,20,21,23-tetrahydroporphyrin is sourced from PubChem (CID 136598564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).