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

C40H30N4O3 — CID 138547374

IUPAC11-[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
SMILESC1=CC2=C(CCC1)N(C1=CC=C(c3nnc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)o3)C=CC1)c1ccccc1O2
InChIInChI=1S/C40H30N4O3/c1-2-13-31-35(17-3-1)45-36-18-7-4-14-32(36)43(31)29-12-10-11-27(21-24-29)39-41-42-40(47-39)28-22-25-30(26-23-28)44-33-15-5-8-19-37(33)46-38-20-9-6-16-34(38)44/h3-11,14-26H,1-2,12-13H2
InChIKeyICSKHMUQRKERSS-UHFFFAOYSA-N
MW614.71 g/mol
LogP10.39
Rot. Bonds4

About 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

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 (PubChem CID 138547374) has the molecular formula C40H30N4O3 and a molecular weight of 614.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[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
PubChem CID138547374
Molecular FormulaC40H30N4O3
Molecular Weight614.71 g/mol
Exact Mass614.23
IUPAC Name11-[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
SMILESC1=CC2=C(CCC1)N(C1=CC=C(c3nnc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)o3)C=CC1)c1ccccc1O2
InChIInChI=1S/C40H30N4O3/c1-2-13-31-35(17-3-1)45-36-18-7-4-14-32(36)43(31)29-12-10-11-27(21-24-29)39-41-42-40(47-39)28-22-25-30(26-23-28)44-33-15-5-8-19-37(33)46-38-20-9-6-16-34(38)44/h3-11,14-26H,1-2,12-13H2
InChIKeyICSKHMUQRKERSS-UHFFFAOYSA-N
XLogP10.39
TPSA63.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

11-[4-[5-(4-phenoxazin-10-ylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-8H-cyclohepta[b][1,4]benzoxazine
CID 131970912
10-[4-[5-[4-[2-(9H-xanthen-9-yl)ethyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]phenoxazine
CID 155416290
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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528356
10-[7-[(E)-2-[5-(1,2-dihydrophenoxazin-10-yl)-2-pyridinyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenoxazine
CID 89070799
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
2,6-bis(4-phenoxazin-10-ylphenyl)pyridine-4-carbonitrile
CID 155034855
10-[4-[3-(4-phenoxazin-10-ylnaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]phenyl]phenoxazine
CID 121245052
10-[4-[4-(4-phenoxazin-10-ylcyclohexa-1,3-dien-1-yl)-6-(4-phenoxazin-10-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,2-didehydrophenoxazine
CID 155120141
10-[4-[3-(4-phenoxazin-10-ylphenyl)pyrazino[2,3-b]pyrazin-2-yl]phenyl]phenoxazine
CID 129037655

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2=C(CCC1)N(C1=CC=C(c3nnc(-c4ccc(N5c6ccccc6Oc6ccccc65)cc4)o3)C=CC1)c1ccccc1O2.
What is the InChIKey of 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?
The InChIKey is ICSKHMUQRKERSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4O3/c1-2-13-31-35(17-3-1)45-36-18-7-4-14-32(36)43(31)29-12-10-11-27(21-24-29)39-41-42-40(47-39)28-22-25-30(26-23-28)44-33-15-5-8-19-37(33)46-38-20-9-6-16-34(38)44/h3-11,14-26H,1-2,12-13H2.
What are the key properties of 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?
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 has a molecular weight of 614.71 g/mol, XLogP of 10.39, 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]cyclohepta-1,3,5-trien-1-yl]-9,10-dihydro-8H-cyclohepta[b][1,4]benzoxazine is sourced from PubChem (CID 138547374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).