10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin

C44H39N7 — CID 11679135

About 10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin

10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin (PubChem CID 11679135) has the molecular formula C44H39N7 and a molecular weight of 665.84 g/mol. Its IUPAC name is 10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin.

Molecular Properties

• Compound Name: 10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin
• PubChem CID: 11679135
• Molecular Formula: C44H39N7
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.33
• IUPAC Name: 10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin
• SMILES: Cc1cc(C)c(-c2c3nc(c(-c4ccc(CN=[N+]=[N-])cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c(C)c1
• InChI: InChI=1S/C44H39N7/c1-24-19-26(3)40(27(4)20-24)43-36-13-11-32(47-36)33-12-14-37(48-33)44(41-28(5)21-25(2)22-29(41)6)39-18-16-35(50-39)42(34-15-17-38(43)49-34)31-9-7-30(8-10-31)23-46-51-45/h7-22,47-49H,23H2,1-6H3/b33-32-,42-34-,42-35-,43-36+,43-38+,44-37+,44-39+
• InChIKey: YAIIDSOXBMLAIC-PSVXPXDJSA-N
• XLogP: 12.36
• TPSA: 109.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin?

The IUPAC name of 10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin (CID 11679135) is 10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin.

What is the SMILES notation for 10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin?

The canonical SMILES for 10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin is Cc1cc(C)c(-c2c3nc(c(-c4ccc(CN=[N+]=[N-])cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c4ccc2[nH]4)C=C3)c(C)c1.

What is the InChIKey of 10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin?

The InChIKey is YAIIDSOXBMLAIC-PSVXPXDJSA-N. The full InChI is InChI=1S/C44H39N7/c1-24-19-26(3)40(27(4)20-24)43-36-13-11-32(47-36)33-12-14-37(48-33)44(41-28(5)21-25(2)22-29(41)6)39-18-16-35(50-39)42(34-15-17-38(43)49-34)31-9-7-30(8-10-31)23-46-51-45/h7-22,47-49H,23H2,1-6H3/b33-32-,42-34-,42-35-,43-36+,43-38+,44-37+,44-39+.

What are the key properties of 10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin?

10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin has a molecular weight of 665.84 g/mol, XLogP of 12.36, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(azidomethyl)phenyl]-5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin is sourced from PubChem (CID 11679135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).