[4-(5,6-dihydrobenzo[b][1]benzoxepin-5-yl)phenyl]-[4-(4-phenoxazin-10-ylbenzoyl)phenyl]methanone

C46H31NO4 — CID 134602796

IUPAC[4-(5,6-dihydrobenzo[b][1]benzoxepin-5-yl)phenyl]-[4-(4-phenoxazin-10-ylbenzoyl)phenyl]methanone
SMILESO=C(c1ccc(C(=O)c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1)c1ccc(C2Cc3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C46H31NO4/c48-45(31-19-17-30(18-20-31)38-29-35-9-1-5-13-41(35)50-42-14-6-2-10-37(38)42)32-21-23-33(24-22-32)46(49)34-25-27-36(28-26-34)47-39-11-3-7-15-43(39)51-44-16-8-4-12-40(44)47/h1-28,38H,29H2
InChIKeyZRVOJQCGDCWUJB-UHFFFAOYSA-N
MW661.76 g/mol
LogP11.20
Rot. Bonds6

About [4-(5,6-dihydrobenzo[b][1]benzoxepin-5-yl)phenyl]-[4-(4-phenoxazin-10-ylbenzoyl)phenyl]methanone

[4-(5,6-dihydrobenzo[b][1]benzoxepin-5-yl)phenyl]-[4-(4-phenoxazin-10-ylbenzoyl)phenyl]methanone (PubChem CID 134602796) has the molecular formula C46H31NO4 and a molecular weight of 661.76 g/mol. Its IUPAC name is [4-(5,6-dihydrobenzo[b][1]benzoxepin-5-yl)phenyl]-[4-(4-phenoxazin-10-ylbenzoyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(5,6-dihydrobenzo[b][1]benzoxepin-5-yl)phenyl]-[4-(4-phenoxazin-10-ylbenzoyl)phenyl]methanone
PubChem CID134602796
Molecular FormulaC46H31NO4
Molecular Weight661.76 g/mol
Exact Mass661.23
IUPAC Name[4-(5,6-dihydrobenzo[b][1]benzoxepin-5-yl)phenyl]-[4-(4-phenoxazin-10-ylbenzoyl)phenyl]methanone
SMILESO=C(c1ccc(C(=O)c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1)c1ccc(C2Cc3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C46H31NO4/c48-45(31-19-17-30(18-20-31)38-29-35-9-1-5-13-41(35)50-42-14-6-2-10-37(38)42)32-21-23-33(24-22-32)46(49)34-25-27-36(28-26-34)47-39-11-3-7-15-43(39)51-44-16-8-4-12-40(44)47/h1-28,38H,29H2
InChIKeyZRVOJQCGDCWUJB-UHFFFAOYSA-N
XLogP11.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.76
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(5,6-dihydrobenzo[b][1]benzoxepin-5-yl)phenyl]-[4-(4-phenoxazin-10-ylbenzoyl)phenyl]methanone with MolForge

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Related Compounds

4-(4-phenoxazin-10-ylbenzoyl)benzonitrile
CID 140898234
[2-[4-(9H-acridin-10-yl)phenyl]-4-(4-methylbenzoyl)-5-(4-phenoxazin-10-ylphenyl)phenyl]-(4-methylphenyl)methanone
CID 157350494
1-(4-phenoxazin-10-ylphenyl)pentan-1-one
CID 140927761
3-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
CID 69198622
9-(3-carbazol-9-ylphenyl)carbazole;[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]-(4-fluorophenyl)methanone;[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]-(4-phenoxazin-10-ylphenyl)methanone;4-fluorobenzoyl chloride;9H-xanthene
CID 163891394
(2-phenoxazin-10-ylphenyl)-phenylmethanone
CID 121420431
[3,5-bis[4-(9,9-dimethylacridin-10-yl)benzoyl]phenyl]-[4-(9,9-dimethylacridin-10-yl)phenyl]methanone
CID 121420430
10-(4-fluorophenyl)phenoxazine
CID 141389969
ethane;10-phenylphenoxazine
CID 123756019
10-[4-[4-(4-phenoxazin-10-ylphenyl)-6-[4-[2-(9H-xanthen-9-yl)ethyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 123917393
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-methylidene-4-phenyl-3,4-dihydrochromene-6-carboxylic acid
CID 23533004

Frequently Asked Questions

What is the IUPAC name of [4-(5,6-dihydrobenzo[b][1]benzoxepin-5-yl)phenyl]-[4-(4-phenoxazin-10-ylbenzoyl)phenyl]methanone?
The IUPAC name of [4-(5,6-dihydrobenzo[b][1]benzoxepin-5-yl)phenyl]-[4-(4-phenoxazin-10-ylbenzoyl)phenyl]methanone (CID 134602796) is [4-(5,6-dihydrobenzo[b][1]benzoxepin-5-yl)phenyl]-[4-(4-phenoxazin-10-ylbenzoyl)phenyl]methanone.
What is the SMILES notation for [4-(5,6-dihydrobenzo[b][1]benzoxepin-5-yl)phenyl]-[4-(4-phenoxazin-10-ylbenzoyl)phenyl]methanone?
The canonical SMILES for [4-(5,6-dihydrobenzo[b][1]benzoxepin-5-yl)phenyl]-[4-(4-phenoxazin-10-ylbenzoyl)phenyl]methanone is O=C(c1ccc(C(=O)c2ccc(N3c4ccccc4Oc4ccccc43)cc2)cc1)c1ccc(C2Cc3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of [4-(5,6-dihydrobenzo[b][1]benzoxepin-5-yl)phenyl]-[4-(4-phenoxazin-10-ylbenzoyl)phenyl]methanone?
The InChIKey is ZRVOJQCGDCWUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NO4/c48-45(31-19-17-30(18-20-31)38-29-35-9-1-5-13-41(35)50-42-14-6-2-10-37(38)42)32-21-23-33(24-22-32)46(49)34-25-27-36(28-26-34)47-39-11-3-7-15-43(39)51-44-16-8-4-12-40(44)47/h1-28,38H,29H2.
What are the key properties of [4-(5,6-dihydrobenzo[b][1]benzoxepin-5-yl)phenyl]-[4-(4-phenoxazin-10-ylbenzoyl)phenyl]methanone?
[4-(5,6-dihydrobenzo[b][1]benzoxepin-5-yl)phenyl]-[4-(4-phenoxazin-10-ylbenzoyl)phenyl]methanone has a molecular weight of 661.76 g/mol, XLogP of 11.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6-dihydrobenzo[b][1]benzoxepin-5-yl)phenyl]-[4-(4-phenoxazin-10-ylbenzoyl)phenyl]methanone is sourced from PubChem (CID 134602796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).