2-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]-5-piperidin-1-ylbenzotriazole

C33H34N4 — CID 59653210

IUPAC2-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]-5-piperidin-1-ylbenzotriazole
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccc(-n4nc5ccc(N6CCCCC6)cc5n4)cc3)cc2)cc1
InChIInChI=1S/C33H34N4/c1-33(2,3)28-15-11-26(12-16-28)24-7-9-25(10-8-24)27-13-17-29(18-14-27)37-34-31-20-19-30(23-32(31)35-37)36-21-5-4-6-22-36/h7-20,23H,4-6,21-22H2,1-3H3
InChIKeyPXJDVJVPCJMJGL-UHFFFAOYSA-N
MW486.66 g/mol
LogP8.04
Rot. Bonds4

About 2-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]-5-piperidin-1-ylbenzotriazole

2-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]-5-piperidin-1-ylbenzotriazole (PubChem CID 59653210) has the molecular formula C33H34N4 and a molecular weight of 486.66 g/mol. Its IUPAC name is 2-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]-5-piperidin-1-ylbenzotriazole.

Molecular Properties

Compound Name2-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]-5-piperidin-1-ylbenzotriazole
PubChem CID59653210
Molecular FormulaC33H34N4
Molecular Weight486.66 g/mol
Exact Mass486.28
IUPAC Name2-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]-5-piperidin-1-ylbenzotriazole
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccc(-n4nc5ccc(N6CCCCC6)cc5n4)cc3)cc2)cc1
InChIInChI=1S/C33H34N4/c1-33(2,3)28-15-11-26(12-16-28)24-7-9-25(10-8-24)27-13-17-29(18-14-27)37-34-31-20-19-30(23-32(31)35-37)36-21-5-4-6-22-36/h7-20,23H,4-6,21-22H2,1-3H3
InChIKeyPXJDVJVPCJMJGL-UHFFFAOYSA-N
XLogP8.04
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]-5-piperidin-1-ylbenzotriazole?
The IUPAC name of 2-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]-5-piperidin-1-ylbenzotriazole (CID 59653210) is 2-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]-5-piperidin-1-ylbenzotriazole.
What is the SMILES notation for 2-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]-5-piperidin-1-ylbenzotriazole?
The canonical SMILES for 2-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]-5-piperidin-1-ylbenzotriazole is CC(C)(C)c1ccc(-c2ccc(-c3ccc(-n4nc5ccc(N6CCCCC6)cc5n4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]-5-piperidin-1-ylbenzotriazole?
The InChIKey is PXJDVJVPCJMJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4/c1-33(2,3)28-15-11-26(12-16-28)24-7-9-25(10-8-24)27-13-17-29(18-14-27)37-34-31-20-19-30(23-32(31)35-37)36-21-5-4-6-22-36/h7-20,23H,4-6,21-22H2,1-3H3.
What are the key properties of 2-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]-5-piperidin-1-ylbenzotriazole?
2-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]-5-piperidin-1-ylbenzotriazole has a molecular weight of 486.66 g/mol, XLogP of 8.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]-5-piperidin-1-ylbenzotriazole is sourced from PubChem (CID 59653210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).