2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole

C38H22N4O2 — CID 148810325

IUPAC2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3nc4ccccc4o3)nc3c2ccc2c(-c4ccccc4)cc(-c4nc5ccccc5o4)nc23)cc1
InChIInChI=1S/C38H22N4O2/c1-3-11-23(12-4-1)27-21-31(37-41-29-15-7-9-17-33(29)43-37)39-35-25(27)19-20-26-28(24-13-5-2-6-14-24)22-32(40-36(26)35)38-42-30-16-8-10-18-34(30)44-38/h1-22H
InChIKeyOPUBVFPALVTTME-UHFFFAOYSA-N
MW566.62 g/mol
LogP9.73
Rot. Bonds4

About 2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole

2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole (PubChem CID 148810325) has the molecular formula C38H22N4O2 and a molecular weight of 566.62 g/mol. Its IUPAC name is 2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole
PubChem CID148810325
Molecular FormulaC38H22N4O2
Molecular Weight566.62 g/mol
Exact Mass566.17
IUPAC Name2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3nc4ccccc4o3)nc3c2ccc2c(-c4ccccc4)cc(-c4nc5ccccc5o4)nc23)cc1
InChIInChI=1S/C38H22N4O2/c1-3-11-23(12-4-1)27-21-31(37-41-29-15-7-9-17-33(29)43-37)39-35-25(27)19-20-26-28(24-13-5-2-6-14-24)22-32(40-36(26)35)38-42-30-16-8-10-18-34(30)44-38/h1-22H
InChIKeyOPUBVFPALVTTME-UHFFFAOYSA-N
XLogP9.73
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
2-[2-(4-phenylphenyl)phenyl]-1,3-benzoxazole
CID 19044929
2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-[4-(2,6-dinaphthalen-2-ylbenzo[h]quinolin-4-yl)phenyl]-1,3-benzoxazole
CID 70958718
2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-3,5-diphenyl-2-pyridinyl]phenyl]-1,3-benzoxazole
CID 157124989
2-(1,3-benzoxazol-2-yl)-6,8-dimethylquinoline-4-carboxylic acid
CID 126751054
2-[6-(1,3-benzoxazol-2-yl)-2-pyridinyl]-1,3-benzoxazole
CID 651855
2-(5-phenyl-2-pyridinyl)-1,3-benzoxazole
CID 169047262
2-[4-[3-(4-phenanthren-9-ylphenyl)quinoxalin-2-yl]phenyl]-1,3-benzoxazole
CID 156561959
2-[4-(6,10-diphenylphenanthridin-4-yl)phenyl]-1,3-benzoxazole
CID 146548892
2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 11375703

Frequently Asked Questions

What is the IUPAC name of 2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole?
The IUPAC name of 2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole (CID 148810325) is 2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole is c1ccc(-c2cc(-c3nc4ccccc4o3)nc3c2ccc2c(-c4ccccc4)cc(-c4nc5ccccc5o4)nc23)cc1.
What is the InChIKey of 2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole?
The InChIKey is OPUBVFPALVTTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4O2/c1-3-11-23(12-4-1)27-21-31(37-41-29-15-7-9-17-33(29)43-37)39-35-25(27)19-20-26-28(24-13-5-2-6-14-24)22-32(40-36(26)35)38-42-30-16-8-10-18-34(30)44-38/h1-22H.
What are the key properties of 2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole?
2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole has a molecular weight of 566.62 g/mol, XLogP of 9.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(1,3-benzoxazol-2-yl)-4,7-diphenyl-1,10-phenanthrolin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 148810325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).