2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole

C30H28N6O2 — CID 139659516

IUPAC2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole
SMILESc1ccc2nn(-c3ccc(OCCCCCCOc4ccc(-n5nc6ccccc6n5)cc4)cc3)nc2c1
InChIInChI=1S/C30H28N6O2/c1(7-21-37-25-17-13-23(14-18-25)35-31-27-9-3-4-10-28(27)32-35)2-8-22-38-26-19-15-24(16-20-26)36-33-29-11-5-6-12-30(29)34-36/h3-6,9-20H,1-2,7-8,21-22H2
InChIKeyCOEDIWZIZKWBMB-UHFFFAOYSA-N
MW504.59 g/mol
LogP6.17
Rot. Bonds11

About 2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole

2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole (PubChem CID 139659516) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole.

Molecular Properties

Compound Name2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole
PubChem CID139659516
Molecular FormulaC30H28N6O2
Molecular Weight504.59 g/mol
Exact Mass504.23
IUPAC Name2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole
SMILESc1ccc2nn(-c3ccc(OCCCCCCOc4ccc(-n5nc6ccccc6n5)cc4)cc3)nc2c1
InChIInChI=1S/C30H28N6O2/c1(7-21-37-25-17-13-23(14-18-25)35-31-27-9-3-4-10-28(27)32-35)2-8-22-38-26-19-15-24(16-20-26)36-33-29-11-5-6-12-30(29)34-36/h3-6,9-20H,1-2,7-8,21-22H2
InChIKeyCOEDIWZIZKWBMB-UHFFFAOYSA-N
XLogP6.17
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(benzotriazol-2-yl)phenol
CID 164896201
2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole
CID 56656183
2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole
CID 25255576
2-[4-(6-bromohexoxy)phenyl]-5-thiophen-2-yltetrazole
CID 176870201
10-(4-octoxyphenyl)phenoxazine
CID 58274116
4-[5-(4-hydroxyphenoxy)pentoxy]phenol
CID 20548963
5-[4-(benzotriazol-2-yl)phenyl]-10-phenylphenazine
CID 118429547
2-[4-[3-[4-(1H-benzimidazol-2-yl)phenoxy]propoxy]phenyl]-1H-benzimidazole
CID 24900492
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
2-[4-[3-[2-(benzotriazol-2-yl)-4-pyrazol-1-ylphenoxy]propoxy]phenoxy]acetic acid
CID 70956058
N-(2-phenylbenzotriazol-5-yl)-4-propoxybenzamide
CID 2276912
1-(4-hexoxyphenyl)pyrazole
CID 67650161

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole?
The IUPAC name of 2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole (CID 139659516) is 2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole.
What is the SMILES notation for 2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole?
The canonical SMILES for 2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole is c1ccc2nn(-c3ccc(OCCCCCCOc4ccc(-n5nc6ccccc6n5)cc4)cc3)nc2c1.
What is the InChIKey of 2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole?
The InChIKey is COEDIWZIZKWBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2/c1(7-21-37-25-17-13-23(14-18-25)35-31-27-9-3-4-10-28(27)32-35)2-8-22-38-26-19-15-24(16-20-26)36-33-29-11-5-6-12-30(29)34-36/h3-6,9-20H,1-2,7-8,21-22H2.
What are the key properties of 2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole?
2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole has a molecular weight of 504.59 g/mol, XLogP of 6.17, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-(benzotriazol-2-yl)phenoxy]hexoxy]phenyl]benzotriazole is sourced from PubChem (CID 139659516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).