1-[3-(1-iodo-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]benzotriazole

C27H23IN6 — CID 118331810

IUPAC1-[3-(1-iodo-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]benzotriazole
SMILESIN1C(c2ccccc2)NC(c2ccccc2)NC1c1cccc(-n2nnc3ccccc32)c1
InChIInChI=1S/C27H23IN6/c28-33-26(20-12-5-2-6-13-20)29-25(19-10-3-1-4-11-19)30-27(33)21-14-9-15-22(18-21)34-24-17-8-7-16-23(24)31-32-34/h1-18,25-27,29-30H
InChIKeyIDUQWICGAXZDQL-UHFFFAOYSA-N
MW558.43 g/mol
LogP5.66
Rot. Bonds4

About 1-[3-(1-iodo-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]benzotriazole

1-[3-(1-iodo-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]benzotriazole (PubChem CID 118331810) has the molecular formula C27H23IN6 and a molecular weight of 558.43 g/mol. Its IUPAC name is 1-[3-(1-iodo-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]benzotriazole.

Molecular Properties

Compound Name1-[3-(1-iodo-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]benzotriazole
PubChem CID118331810
Molecular FormulaC27H23IN6
Molecular Weight558.43 g/mol
Exact Mass558.10
IUPAC Name1-[3-(1-iodo-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]benzotriazole
SMILESIN1C(c2ccccc2)NC(c2ccccc2)NC1c1cccc(-n2nnc3ccccc32)c1
InChIInChI=1S/C27H23IN6/c28-33-26(20-12-5-2-6-13-20)29-25(19-10-3-1-4-11-19)30-27(33)21-14-9-15-22(18-21)34-24-17-8-7-16-23(24)31-32-34/h1-18,25-27,29-30H
InChIKeyIDUQWICGAXZDQL-UHFFFAOYSA-N
XLogP5.66
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.43
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-iodo-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]benzotriazole?
The IUPAC name of 1-[3-(1-iodo-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]benzotriazole (CID 118331810) is 1-[3-(1-iodo-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]benzotriazole.
What is the SMILES notation for 1-[3-(1-iodo-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]benzotriazole?
The canonical SMILES for 1-[3-(1-iodo-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]benzotriazole is IN1C(c2ccccc2)NC(c2ccccc2)NC1c1cccc(-n2nnc3ccccc32)c1.
What is the InChIKey of 1-[3-(1-iodo-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]benzotriazole?
The InChIKey is IDUQWICGAXZDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23IN6/c28-33-26(20-12-5-2-6-13-20)29-25(19-10-3-1-4-11-19)30-27(33)21-14-9-15-22(18-21)34-24-17-8-7-16-23(24)31-32-34/h1-18,25-27,29-30H.
What are the key properties of 1-[3-(1-iodo-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]benzotriazole?
1-[3-(1-iodo-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]benzotriazole has a molecular weight of 558.43 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-iodo-4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]benzotriazole is sourced from PubChem (CID 118331810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).