5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloro-21,22-dihydroporphyrin

C60H54Cl8N4 — CID 10975339

About 5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloro-21,22-dihydroporphyrin

5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloro-21,22-dihydroporphyrin (PubChem CID 10975339) has the molecular formula C60H54Cl8N4 and a molecular weight of 1114.74 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloro-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloro-21,22-dihydroporphyrin
• PubChem CID: 10975339
• Molecular Formula: C60H54Cl8N4
• Molecular Weight: 1114.74 g/mol
• Exact Mass: 1110.19
• IUPAC Name: 5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloro-21,22-dihydroporphyrin
• SMILES: CC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4[nH]c(c(Cl)c4Cl)c(-c4ccc(C(C)(C)C)cc4)c4[nH]c(c(Cl)c4Cl)c(-c4ccc(C(C)(C)C)cc4)c4nc2C(Cl)=C4Cl)C(Cl)=C3Cl)cc1
• InChI: InChI=1S/C60H54Cl8N4/c1-57(2,3)33-21-13-29(14-22-33)37-49-41(61)43(63)51(69-49)38(30-15-23-34(24-16-30)58(4,5)6)53-45(65)47(67)55(71-53)40(32-19-27-36(28-20-32)60(10,11)12)56-48(68)46(66)54(72-56)39(52-44(64)42(62)50(37)70-52)31-17-25-35(26-18-31)59(7,8)9/h13-28,69-70H,1-12H3/b49-37-,50-37-,51-38-,52-39-,53-38-,54-39-,55-40-,56-40-
• InChIKey: QZRKLUJFQACIDX-CQPBWPLGSA-N
• XLogP: 21.39
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1114.74
LogP ≤ 5	21.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloro-21,22-dihydroporphyrin?

The IUPAC name of 5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloro-21,22-dihydroporphyrin (CID 10975339) is 5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloro-21,22-dihydroporphyrin.

What is the SMILES notation for 5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloro-21,22-dihydroporphyrin?

The canonical SMILES for 5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloro-21,22-dihydroporphyrin is CC(C)(C)c1ccc(-c2c3nc(c(-c4ccc(C(C)(C)C)cc4)c4[nH]c(c(Cl)c4Cl)c(-c4ccc(C(C)(C)C)cc4)c4[nH]c(c(Cl)c4Cl)c(-c4ccc(C(C)(C)C)cc4)c4nc2C(Cl)=C4Cl)C(Cl)=C3Cl)cc1.

What is the InChIKey of 5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloro-21,22-dihydroporphyrin?

The InChIKey is QZRKLUJFQACIDX-CQPBWPLGSA-N. The full InChI is InChI=1S/C60H54Cl8N4/c1-57(2,3)33-21-13-29(14-22-33)37-49-41(61)43(63)51(69-49)38(30-15-23-34(24-16-30)58(4,5)6)53-45(65)47(67)55(71-53)40(32-19-27-36(28-20-32)60(10,11)12)56-48(68)46(66)54(72-56)39(52-44(64)42(62)50(37)70-52)31-17-25-35(26-18-31)59(7,8)9/h13-28,69-70H,1-12H3/b49-37-,50-37-,51-38-,52-39-,53-38-,54-39-,55-40-,56-40-.

What are the key properties of 5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloro-21,22-dihydroporphyrin?

5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloro-21,22-dihydroporphyrin has a molecular weight of 1114.74 g/mol, XLogP of 21.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15,20-tetrakis(4-tert-butylphenyl)-2,3,7,8,12,13,17,18-octachloro-21,22-dihydroporphyrin is sourced from PubChem (CID 10975339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).