2-[3-[15-(3,5-ditert-butylphenyl)-3,7,13,17-tetramethyl-2,8,12,18-tetraphenyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynylphosphane

C70H63N4P — CID 136811231

About 2-[3-[15-(3,5-ditert-butylphenyl)-3,7,13,17-tetramethyl-2,8,12,18-tetraphenyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynylphosphane

2-[3-[15-(3,5-ditert-butylphenyl)-3,7,13,17-tetramethyl-2,8,12,18-tetraphenyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynylphosphane (PubChem CID 136811231) has the molecular formula C70H63N4P and a molecular weight of 991.28 g/mol. Its IUPAC name is 2-[3-[15-(3,5-ditert-butylphenyl)-3,7,13,17-tetramethyl-2,8,12,18-tetraphenyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynylphosphane.

Molecular Properties

• Compound Name: 2-[3-[15-(3,5-ditert-butylphenyl)-3,7,13,17-tetramethyl-2,8,12,18-tetraphenyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynylphosphane
• PubChem CID: 136811231
• Molecular Formula: C70H63N4P
• Molecular Weight: 991.28 g/mol
• Exact Mass: 990.48
• IUPAC Name: 2-[3-[15-(3,5-ditert-butylphenyl)-3,7,13,17-tetramethyl-2,8,12,18-tetraphenyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynylphosphane
• SMILES: CC1=C(c2ccccc2)c2cc3[nH]c(c(C)c3-c3ccccc3)c(-c3cccc(C#CP)c3)c3nc(cc4[nH]c(c(C)c4-c4ccccc4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c1n2)C(c1ccccc1)=C3C
• InChI: InChI=1S/C70H63N4P/c1-42-59(47-25-15-11-16-26-47)55-40-57-61(49-29-19-13-20-30-49)44(3)67(73-57)64(52-37-53(69(5,6)7)39-54(38-52)70(8,9)10)68-45(4)62(50-31-21-14-22-32-50)58(74-68)41-56-60(48-27-17-12-18-28-48)43(2)66(72-56)63(65(42)71-55)51-33-23-24-46(36-51)34-35-75/h11-33,36-41,71,74H,75H2,1-10H3/b55-40-,56-41-,57-40-,58-41-,65-63-,66-63-,67-64-,68-64-
• InChIKey: QSLOGKPNZLSYKZ-WNWYCHRQSA-N
• XLogP: 18.34
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.28
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[15-(3,5-ditert-butylphenyl)-3,7,13,17-tetramethyl-2,8,12,18-tetraphenyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynylphosphane?

The IUPAC name of 2-[3-[15-(3,5-ditert-butylphenyl)-3,7,13,17-tetramethyl-2,8,12,18-tetraphenyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynylphosphane (CID 136811231) is 2-[3-[15-(3,5-ditert-butylphenyl)-3,7,13,17-tetramethyl-2,8,12,18-tetraphenyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynylphosphane.

What is the SMILES notation for 2-[3-[15-(3,5-ditert-butylphenyl)-3,7,13,17-tetramethyl-2,8,12,18-tetraphenyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynylphosphane?

The canonical SMILES for 2-[3-[15-(3,5-ditert-butylphenyl)-3,7,13,17-tetramethyl-2,8,12,18-tetraphenyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynylphosphane is CC1=C(c2ccccc2)c2cc3[nH]c(c(C)c3-c3ccccc3)c(-c3cccc(C#CP)c3)c3nc(cc4[nH]c(c(C)c4-c4ccccc4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c1n2)C(c1ccccc1)=C3C.

What is the InChIKey of 2-[3-[15-(3,5-ditert-butylphenyl)-3,7,13,17-tetramethyl-2,8,12,18-tetraphenyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynylphosphane?

The InChIKey is QSLOGKPNZLSYKZ-WNWYCHRQSA-N. The full InChI is InChI=1S/C70H63N4P/c1-42-59(47-25-15-11-16-26-47)55-40-57-61(49-29-19-13-20-30-49)44(3)67(73-57)64(52-37-53(69(5,6)7)39-54(38-52)70(8,9)10)68-45(4)62(50-31-21-14-22-32-50)58(74-68)41-56-60(48-27-17-12-18-28-48)43(2)66(72-56)63(65(42)71-55)51-33-23-24-46(36-51)34-35-75/h11-33,36-41,71,74H,75H2,1-10H3/b55-40-,56-41-,57-40-,58-41-,65-63-,66-63-,67-64-,68-64-.

What are the key properties of 2-[3-[15-(3,5-ditert-butylphenyl)-3,7,13,17-tetramethyl-2,8,12,18-tetraphenyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynylphosphane?

2-[3-[15-(3,5-ditert-butylphenyl)-3,7,13,17-tetramethyl-2,8,12,18-tetraphenyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynylphosphane has a molecular weight of 991.28 g/mol, XLogP of 18.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[15-(3,5-ditert-butylphenyl)-3,7,13,17-tetramethyl-2,8,12,18-tetraphenyl-21,23-dihydroporphyrin-5-yl]phenyl]ethynylphosphane is sourced from PubChem (CID 136811231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).