2-[4-[tris[4-(1,3-benzoxazol-2-yl)phenyl]methyl]phenyl]-1,3-benzoxazole

C53H32N4O4 — CID 23576783

IUPAC2-[4-[tris[4-(1,3-benzoxazol-2-yl)phenyl]methyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(C(c4ccc(-c5nc6ccccc6o5)cc4)(c4ccc(-c5nc6ccccc6o5)cc4)c4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1
InChIInChI=1S/C53H32N4O4/c1-5-13-45-41(9-1)54-49(58-45)33-17-25-37(26-18-33)53(38-27-19-34(20-28-38)50-55-42-10-2-6-14-46(42)59-50,39-29-21-35(22-30-39)51-56-43-11-3-7-15-47(43)60-51)40-31-23-36(24-32-40)52-57-44-12-4-8-16-48(44)61-52/h1-32H
InChIKeyTXYLAKMQGRUERA-UHFFFAOYSA-N
MW788.86 g/mol
LogP13.30
Rot. Bonds8

About 2-[4-[tris[4-(1,3-benzoxazol-2-yl)phenyl]methyl]phenyl]-1,3-benzoxazole

2-[4-[tris[4-(1,3-benzoxazol-2-yl)phenyl]methyl]phenyl]-1,3-benzoxazole (PubChem CID 23576783) has the molecular formula C53H32N4O4 and a molecular weight of 788.86 g/mol. Its IUPAC name is 2-[4-[tris[4-(1,3-benzoxazol-2-yl)phenyl]methyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[tris[4-(1,3-benzoxazol-2-yl)phenyl]methyl]phenyl]-1,3-benzoxazole
PubChem CID23576783
Molecular FormulaC53H32N4O4
Molecular Weight788.86 g/mol
Exact Mass788.24
IUPAC Name2-[4-[tris[4-(1,3-benzoxazol-2-yl)phenyl]methyl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(C(c4ccc(-c5nc6ccccc6o5)cc4)(c4ccc(-c5nc6ccccc6o5)cc4)c4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1
InChIInChI=1S/C53H32N4O4/c1-5-13-45-41(9-1)54-49(58-45)33-17-25-37(26-18-33)53(38-27-19-34(20-28-38)50-55-42-10-2-6-14-46(42)59-50,39-29-21-35(22-30-39)51-56-43-11-3-7-15-47(43)60-51)40-31-23-36(24-32-40)52-57-44-12-4-8-16-48(44)61-52/h1-32H
InChIKeyTXYLAKMQGRUERA-UHFFFAOYSA-N
XLogP13.30
TPSA104.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.86
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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CID 70039
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CID 73744
Benzoxazole, 2-(4-(2-(1,1'-biphenyl)-4-ylethenyl)phenyl)-5-(1,1-dimethylethyl)-
CID 85966
Benzoxazole, 2-(4-(2-(4-(2-benzoxazolyl)phenyl)ethenyl)phenyl)-5-methyl-
CID 5761588
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CID 6436901
methyl N-[(1S)-1-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491515
2-(4-Tert-butylphenyl)-5-methyl-1,3-benzoxazole
CID 2737826
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CID 41616259
Benzoxazole, 2,2'-o-phenylenebis-
CID 17122
2-(4-((4-Benzylpiperidin-1-yl)methyl)phenyl)benzo[d]oxazole (6b)
CID 126961645

Frequently Asked Questions

What is the IUPAC name of 2-[4-[tris[4-(1,3-benzoxazol-2-yl)phenyl]methyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[tris[4-(1,3-benzoxazol-2-yl)phenyl]methyl]phenyl]-1,3-benzoxazole (CID 23576783) is 2-[4-[tris[4-(1,3-benzoxazol-2-yl)phenyl]methyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[tris[4-(1,3-benzoxazol-2-yl)phenyl]methyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[tris[4-(1,3-benzoxazol-2-yl)phenyl]methyl]phenyl]-1,3-benzoxazole is c1ccc2oc(-c3ccc(C(c4ccc(-c5nc6ccccc6o5)cc4)(c4ccc(-c5nc6ccccc6o5)cc4)c4ccc(-c5nc6ccccc6o5)cc4)cc3)nc2c1.
What is the InChIKey of 2-[4-[tris[4-(1,3-benzoxazol-2-yl)phenyl]methyl]phenyl]-1,3-benzoxazole?
The InChIKey is TXYLAKMQGRUERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4O4/c1-5-13-45-41(9-1)54-49(58-45)33-17-25-37(26-18-33)53(38-27-19-34(20-28-38)50-55-42-10-2-6-14-46(42)59-50,39-29-21-35(22-30-39)51-56-43-11-3-7-15-47(43)60-51)40-31-23-36(24-32-40)52-57-44-12-4-8-16-48(44)61-52/h1-32H.
What are the key properties of 2-[4-[tris[4-(1,3-benzoxazol-2-yl)phenyl]methyl]phenyl]-1,3-benzoxazole?
2-[4-[tris[4-(1,3-benzoxazol-2-yl)phenyl]methyl]phenyl]-1,3-benzoxazole has a molecular weight of 788.86 g/mol, XLogP of 13.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[tris[4-(1,3-benzoxazol-2-yl)phenyl]methyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 23576783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).