3,8-dimethyl-5,6-diphenylbenzo[b][1]benzoxepine

C28H22O — CID 13167351

IUPAC3,8-dimethyl-5,6-diphenylbenzo[b][1]benzoxepine
SMILESCc1ccc2c(c1)C(c1ccccc1)=C(c1ccccc1)c1cc(C)ccc1O2
InChIInChI=1S/C28H22O/c1-19-13-15-25-23(17-19)27(21-9-5-3-6-10-21)28(22-11-7-4-8-12-22)24-18-20(2)14-16-26(24)29-25/h3-18H,1-2H3
InChIKeyUBIVPNAPCAJMAN-UHFFFAOYSA-N
MW374.48 g/mol
LogP7.42
Rot. Bonds2

About 3,8-dimethyl-5,6-diphenylbenzo[b][1]benzoxepine

3,8-dimethyl-5,6-diphenylbenzo[b][1]benzoxepine (PubChem CID 13167351) has the molecular formula C28H22O and a molecular weight of 374.48 g/mol. Its IUPAC name is 3,8-dimethyl-5,6-diphenylbenzo[b][1]benzoxepine.

Molecular Properties

Compound Name3,8-dimethyl-5,6-diphenylbenzo[b][1]benzoxepine
PubChem CID13167351
Molecular FormulaC28H22O
Molecular Weight374.48 g/mol
Exact Mass374.17
IUPAC Name3,8-dimethyl-5,6-diphenylbenzo[b][1]benzoxepine
SMILESCc1ccc2c(c1)C(c1ccccc1)=C(c1ccccc1)c1cc(C)ccc1O2
InChIInChI=1S/C28H22O/c1-19-13-15-25-23(17-19)27(21-9-5-3-6-10-21)28(22-11-7-4-8-12-22)24-18-20(2)14-16-26(24)29-25/h3-18H,1-2H3
InChIKeyUBIVPNAPCAJMAN-UHFFFAOYSA-N
XLogP7.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 90710576
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CID 10469597
4-methyl-1-phenyl-2-(2-phenylphenyl)benzene
CID 59171641
3-methyl-2'-phenylspiro[fluorene-9,9'-xanthene]
CID 170243199
3,7-dimethyl-10-(2-phenylphenyl)phenoxazine
CID 59573736
2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin
CID 144942949
(4-methyl-2,6-diphenylphenyl)stibane
CID 173432730
2,7-dimethyl-9-phenyl-9H-xanthene
CID 22643678
2,6-dimethyl-2,4-diphenylchromene
CID 132534957
3,6-dimethyl-1-phenylnaphthalene
CID 123256332
2-ethyl-2,6-dimethyl-4-phenylchromene
CID 11821502

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-5,6-diphenylbenzo[b][1]benzoxepine?
The IUPAC name of 3,8-dimethyl-5,6-diphenylbenzo[b][1]benzoxepine (CID 13167351) is 3,8-dimethyl-5,6-diphenylbenzo[b][1]benzoxepine.
What is the SMILES notation for 3,8-dimethyl-5,6-diphenylbenzo[b][1]benzoxepine?
The canonical SMILES for 3,8-dimethyl-5,6-diphenylbenzo[b][1]benzoxepine is Cc1ccc2c(c1)C(c1ccccc1)=C(c1ccccc1)c1cc(C)ccc1O2.
What is the InChIKey of 3,8-dimethyl-5,6-diphenylbenzo[b][1]benzoxepine?
The InChIKey is UBIVPNAPCAJMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O/c1-19-13-15-25-23(17-19)27(21-9-5-3-6-10-21)28(22-11-7-4-8-12-22)24-18-20(2)14-16-26(24)29-25/h3-18H,1-2H3.
What are the key properties of 3,8-dimethyl-5,6-diphenylbenzo[b][1]benzoxepine?
3,8-dimethyl-5,6-diphenylbenzo[b][1]benzoxepine has a molecular weight of 374.48 g/mol, XLogP of 7.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-5,6-diphenylbenzo[b][1]benzoxepine is sourced from PubChem (CID 13167351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).