iodomethyl N-[5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]carbamate

C78H96IN5O2 — CID 177449718

About iodomethyl N-[5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]carbamate

iodomethyl N-[5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]carbamate (PubChem CID 177449718) has the molecular formula C78H96IN5O2 and a molecular weight of 1262.56 g/mol. Its IUPAC name is iodomethyl N-[5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]carbamate.

Molecular Properties

• Compound Name: iodomethyl N-[5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]carbamate
• PubChem CID: 177449718
• Molecular Formula: C78H96IN5O2
• Molecular Weight: 1262.56 g/mol
• Exact Mass: 1261.66
• IUPAC Name: iodomethyl N-[5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]carbamate
• SMILES: CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4NC(=O)OCI)C=C3)cc(C(C)(C)C)c1
• InChI: InChI=1S/C78H96IN5O2/c1-71(2,3)49-31-45(32-50(39-49)72(4,5)6)65-57-25-26-58(80-57)66(46-33-51(73(7,8)9)40-52(34-46)74(10,11)12)60-29-30-62(82-60)68(48-37-55(77(19,20)21)42-56(38-48)78(22,23)24)69-64(84-70(85)86-44-79)43-63(83-69)67(61-28-27-59(65)81-61)47-35-53(75(13,14)15)41-54(36-47)76(16,17)18/h25-43,81-82H,44H2,1-24H3,(H,84,85)/b65-57-,65-59-,66-58-,66-60-,67-61-,67-63-,68-62-,69-68-
• InChIKey: ZWILMKWDALPVIV-LRZOIVHYSA-N
• XLogP: 22.15
• TPSA: 95.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1262.56
LogP ≤ 5	22.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iodomethyl N-[5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]carbamate?

The IUPAC name of iodomethyl N-[5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]carbamate (CID 177449718) is iodomethyl N-[5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]carbamate.

What is the SMILES notation for iodomethyl N-[5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]carbamate?

The canonical SMILES for iodomethyl N-[5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]carbamate is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4NC(=O)OCI)C=C3)cc(C(C)(C)C)c1.

What is the InChIKey of iodomethyl N-[5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]carbamate?

The InChIKey is ZWILMKWDALPVIV-LRZOIVHYSA-N. The full InChI is InChI=1S/C78H96IN5O2/c1-71(2,3)49-31-45(32-50(39-49)72(4,5)6)65-57-25-26-58(80-57)66(46-33-51(73(7,8)9)40-52(34-46)74(10,11)12)60-29-30-62(82-60)68(48-37-55(77(19,20)21)42-56(38-48)78(22,23)24)69-64(84-70(85)86-44-79)43-63(83-69)67(61-28-27-59(65)81-61)47-35-53(75(13,14)15)41-54(36-47)76(16,17)18/h25-43,81-82H,44H2,1-24H3,(H,84,85)/b65-57-,65-59-,66-58-,66-60-,67-61-,67-63-,68-62-,69-68-.

What are the key properties of iodomethyl N-[5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]carbamate?

iodomethyl N-[5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]carbamate has a molecular weight of 1262.56 g/mol, XLogP of 22.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iodomethyl N-[5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]carbamate is sourced from PubChem (CID 177449718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).