11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-8H-cyclohepta[b][1,4]benzoxazine

C39H26N4O3 — CID 131970912

IUPAC11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-8H-cyclohepta[b][1,4]benzoxazine
SMILESC1=CC2=C(C=CC1)N(c1ccc(-c3nnc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)o3)cc1)c1ccccc1O2
InChIInChI=1S/C39H26N4O3/c1-2-10-30-34(14-3-1)44-35-15-7-4-11-31(35)42(30)28-22-18-26(19-23-28)38-40-41-39(46-38)27-20-24-29(25-21-27)43-32-12-5-8-16-36(32)45-37-17-9-6-13-33(37)43/h2-25H,1H2
InChIKeyIVIZSNNIWYEPLD-UHFFFAOYSA-N
MW598.66 g/mol
LogP10.24
Rot. Bonds4

About 11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-8H-cyclohepta[b][1,4]benzoxazine

11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-8H-cyclohepta[b][1,4]benzoxazine (PubChem CID 131970912) has the molecular formula C39H26N4O3 and a molecular weight of 598.66 g/mol. Its IUPAC name is 11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-8H-cyclohepta[b][1,4]benzoxazine.

Molecular Properties

Compound Name11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-8H-cyclohepta[b][1,4]benzoxazine
PubChem CID131970912
Molecular FormulaC39H26N4O3
Molecular Weight598.66 g/mol
Exact Mass598.20
IUPAC Name11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-8H-cyclohepta[b][1,4]benzoxazine
SMILESC1=CC2=C(C=CC1)N(c1ccc(-c3nnc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)o3)cc1)c1ccccc1O2
InChIInChI=1S/C39H26N4O3/c1-2-10-30-34(14-3-1)44-35-15-7-4-11-31(35)42(30)28-22-18-26(19-23-28)38-40-41-39(46-38)27-20-24-29(25-21-27)43-32-12-5-8-16-36(32)45-37-17-9-6-13-33(37)43/h2-25H,1H2
InChIKeyIVIZSNNIWYEPLD-UHFFFAOYSA-N
XLogP10.24
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]cyclohepta-1,3,5-trien-1-yl]-9,10-dihydro-8H-cyclohepta[b][1,4]benzoxazine
CID 138547374
10-[4-(1,3,4-oxadiazol-2-yl)phenyl]phenoxazine
CID 152549860
4-[10-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenoxazin-4-yl]-10-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxazine
CID 146530417
10-[4-[5-[4-[2-(9H-xanthen-9-yl)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxazine
CID 155416290
10-[4-(6-phenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl)phenyl]phenoxazine
CID 118532619
10-[4-(1-phenyltriazol-4-yl)phenyl]phenoxazine
CID 118281982
10-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528356
2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole
CID 162263168
2,6-bis(4-phenoxazin-10-ylphenyl)pyridine-4-carbonitrile
CID 155034855
2-[4-(9H-acridin-10-yl)phenyl]-1,3-benzoxazole
CID 157498338
10-(4-fluorophenyl)phenoxazine
CID 141389969
10-[10-(N-naphthalen-1-ylanilino)anthracen-9-yl]-N-[5-[10-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]phenoxazin-2-yl]naphthalen-1-yl]-N-phenylanthracen-9-amine
CID 167214852

Frequently Asked Questions

What is the IUPAC name of 11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-8H-cyclohepta[b][1,4]benzoxazine?
The IUPAC name of 11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-8H-cyclohepta[b][1,4]benzoxazine (CID 131970912) is 11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-8H-cyclohepta[b][1,4]benzoxazine.
What is the SMILES notation for 11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-8H-cyclohepta[b][1,4]benzoxazine?
The canonical SMILES for 11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-8H-cyclohepta[b][1,4]benzoxazine is C1=CC2=C(C=CC1)N(c1ccc(-c3nnc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)o3)cc1)c1ccccc1O2.
What is the InChIKey of 11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-8H-cyclohepta[b][1,4]benzoxazine?
The InChIKey is IVIZSNNIWYEPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N4O3/c1-2-10-30-34(14-3-1)44-35-15-7-4-11-31(35)42(30)28-22-18-26(19-23-28)38-40-41-39(46-38)27-20-24-29(25-21-27)43-32-12-5-8-16-36(32)45-37-17-9-6-13-33(37)43/h2-25H,1H2.
What are the key properties of 11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-8H-cyclohepta[b][1,4]benzoxazine?
11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-8H-cyclohepta[b][1,4]benzoxazine has a molecular weight of 598.66 g/mol, XLogP of 10.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-8H-cyclohepta[b][1,4]benzoxazine is sourced from PubChem (CID 131970912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).