7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide

C75H91N5OS — CID 136693201

About 7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide

7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide (PubChem CID 136693201) has the molecular formula C75H91N5OS and a molecular weight of 1110.65 g/mol. Its IUPAC name is 7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide.

Molecular Properties

• Compound Name: 7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide
• PubChem CID: 136693201
• Molecular Formula: C75H91N5OS
• Molecular Weight: 1110.65 g/mol
• Exact Mass: 1109.69
• IUPAC Name: 7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide
• 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(-c5ccc(NC(=O)CCCCCCS)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
• InChI: InChI=1S/C75H91N5OS/c1-70(2,3)50-37-47(38-51(43-50)71(4,5)6)67-59-30-28-57(77-59)66(46-24-26-56(27-25-46)76-65(81)23-21-19-20-22-36-82)58-29-31-60(78-58)68(48-39-52(72(7,8)9)44-53(40-48)73(10,11)12)62-33-35-64(80-62)69(63-34-32-61(67)79-63)49-41-54(74(13,14)15)45-55(42-49)75(16,17)18/h24-35,37-45,77,80,82H,19-23,36H2,1-18H3,(H,76,81)/b66-57-,66-58-,67-59-,67-61-,68-60-,68-62-,69-63-,69-64-
• InChIKey: FLOVQQCDLQZYRB-ONGUUPPPSA-N
• XLogP: 20.93
• TPSA: 86.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.65
LogP ≤ 5	20.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide?

The IUPAC name of 7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide (CID 136693201) is 7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide.

What is the SMILES notation for 7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide?

The canonical SMILES for 7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide 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(-c5ccc(NC(=O)CCCCCCS)cc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.

What is the InChIKey of 7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide?

The InChIKey is FLOVQQCDLQZYRB-ONGUUPPPSA-N. The full InChI is InChI=1S/C75H91N5OS/c1-70(2,3)50-37-47(38-51(43-50)71(4,5)6)67-59-30-28-57(77-59)66(46-24-26-56(27-25-46)76-65(81)23-21-19-20-22-36-82)58-29-31-60(78-58)68(48-39-52(72(7,8)9)44-53(40-48)73(10,11)12)62-33-35-64(80-62)69(63-34-32-61(67)79-63)49-41-54(74(13,14)15)45-55(42-49)75(16,17)18/h24-35,37-45,77,80,82H,19-23,36H2,1-18H3,(H,76,81)/b66-57-,66-58-,67-59-,67-61-,68-60-,68-62-,69-63-,69-64-.

What are the key properties of 7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide?

7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide has a molecular weight of 1110.65 g/mol, XLogP of 20.93, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-sulfanyl-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]heptanamide is sourced from PubChem (CID 136693201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).