5,5,10,15,15,20-hexamethyl-10,20-bis[(4-phenyltriazol-1-yl)methyl]-21,22,23,24-tetrahydroporphyrin

C44H46N10 — CID 139189116

IUPAC5,5,10,15,15,20-hexamethyl-10,20-bis[(4-phenyltriazol-1-yl)methyl]-21,22,23,24-tetrahydroporphyrin
SMILESCC1(C)c2ccc([nH]2)C(C)(Cn2cc(-c3ccccc3)nn2)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(Cn2cc(-c3ccccc3)nn2)c2ccc1[nH]2
InChIInChI=1S/C44H46N10/c1-41(2)33-17-21-37(45-33)43(5,27-53-25-31(49-51-53)29-13-9-7-10-14-29)39-23-19-35(47-39)42(3,4)36-20-24-40(48-36)44(6,38-22-18-34(41)46-38)28-54-26-32(50-52-54)30-15-11-8-12-16-30/h7-26,45-48H,27-28H2,1-6H3
InChIKeyXVEOGIQCUGIDFN-UHFFFAOYSA-N
MW714.92 g/mol
LogP8.49
Rot. Bonds6

About 5,5,10,15,15,20-hexamethyl-10,20-bis[(4-phenyltriazol-1-yl)methyl]-21,22,23,24-tetrahydroporphyrin

5,5,10,15,15,20-hexamethyl-10,20-bis[(4-phenyltriazol-1-yl)methyl]-21,22,23,24-tetrahydroporphyrin (PubChem CID 139189116) has the molecular formula C44H46N10 and a molecular weight of 714.92 g/mol. Its IUPAC name is 5,5,10,15,15,20-hexamethyl-10,20-bis[(4-phenyltriazol-1-yl)methyl]-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,5,10,15,15,20-hexamethyl-10,20-bis[(4-phenyltriazol-1-yl)methyl]-21,22,23,24-tetrahydroporphyrin
PubChem CID139189116
Molecular FormulaC44H46N10
Molecular Weight714.92 g/mol
Exact Mass714.39
IUPAC Name5,5,10,15,15,20-hexamethyl-10,20-bis[(4-phenyltriazol-1-yl)methyl]-21,22,23,24-tetrahydroporphyrin
SMILESCC1(C)c2ccc([nH]2)C(C)(Cn2cc(-c3ccccc3)nn2)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(Cn2cc(-c3ccccc3)nn2)c2ccc1[nH]2
InChIInChI=1S/C44H46N10/c1-41(2)33-17-21-37(45-33)43(5,27-53-25-31(49-51-53)29-13-9-7-10-14-29)39-23-19-35(47-39)42(3,4)36-20-24-40(48-36)44(6,38-22-18-34(41)46-38)28-54-26-32(50-52-54)30-15-11-8-12-16-30/h7-26,45-48H,27-28H2,1-6H3
InChIKeyXVEOGIQCUGIDFN-UHFFFAOYSA-N
XLogP8.49
TPSA124.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.92
LogP ≤ 58.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5,10,15,15,20-hexamethyl-10,20-bis[(4-phenyltriazol-1-yl)methyl]-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,5,10,15,15,20-hexamethyl-10,20-bis[(4-phenyltriazol-1-yl)methyl]-21,22,23,24-tetrahydroporphyrin (CID 139189116) is 5,5,10,15,15,20-hexamethyl-10,20-bis[(4-phenyltriazol-1-yl)methyl]-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,5,10,15,15,20-hexamethyl-10,20-bis[(4-phenyltriazol-1-yl)methyl]-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,5,10,15,15,20-hexamethyl-10,20-bis[(4-phenyltriazol-1-yl)methyl]-21,22,23,24-tetrahydroporphyrin is CC1(C)c2ccc([nH]2)C(C)(Cn2cc(-c3ccccc3)nn2)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(C)(Cn2cc(-c3ccccc3)nn2)c2ccc1[nH]2.
What is the InChIKey of 5,5,10,15,15,20-hexamethyl-10,20-bis[(4-phenyltriazol-1-yl)methyl]-21,22,23,24-tetrahydroporphyrin?
The InChIKey is XVEOGIQCUGIDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N10/c1-41(2)33-17-21-37(45-33)43(5,27-53-25-31(49-51-53)29-13-9-7-10-14-29)39-23-19-35(47-39)42(3,4)36-20-24-40(48-36)44(6,38-22-18-34(41)46-38)28-54-26-32(50-52-54)30-15-11-8-12-16-30/h7-26,45-48H,27-28H2,1-6H3.
What are the key properties of 5,5,10,15,15,20-hexamethyl-10,20-bis[(4-phenyltriazol-1-yl)methyl]-21,22,23,24-tetrahydroporphyrin?
5,5,10,15,15,20-hexamethyl-10,20-bis[(4-phenyltriazol-1-yl)methyl]-21,22,23,24-tetrahydroporphyrin has a molecular weight of 714.92 g/mol, XLogP of 8.49, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,10,15,15,20-hexamethyl-10,20-bis[(4-phenyltriazol-1-yl)methyl]-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 139189116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).