bis(11-methylbenzo[b][1]benzazepin-5-yl) hydrogen phosphite

C30H25N2O3P — CID 156542976

IUPACbis(11-methylbenzo[b][1]benzazepin-5-yl) hydrogen phosphite
SMILESCN1c2ccccc2C=C(OP(O)OC2=Cc3ccccc3N(C)c3ccccc32)c2ccccc21
InChIInChI=1S/C30H25N2O3P/c1-31-25-15-7-3-11-21(25)19-29(23-13-5-9-17-27(23)31)34-36(33)35-30-20-22-12-4-8-16-26(22)32(2)28-18-10-6-14-24(28)30/h3-20,33H,1-2H3
InChIKeyFMQPAKOQPPWQOH-UHFFFAOYSA-N
MW492.52 g/mol
LogP7.80
Rot. Bonds4

About bis(11-methylbenzo[b][1]benzazepin-5-yl) hydrogen phosphite

bis(11-methylbenzo[b][1]benzazepin-5-yl) hydrogen phosphite (PubChem CID 156542976) has the molecular formula C30H25N2O3P and a molecular weight of 492.52 g/mol. Its IUPAC name is bis(11-methylbenzo[b][1]benzazepin-5-yl) hydrogen phosphite.

Molecular Properties

Compound Namebis(11-methylbenzo[b][1]benzazepin-5-yl) hydrogen phosphite
PubChem CID156542976
Molecular FormulaC30H25N2O3P
Molecular Weight492.52 g/mol
Exact Mass492.16
IUPAC Namebis(11-methylbenzo[b][1]benzazepin-5-yl) hydrogen phosphite
SMILESCN1c2ccccc2C=C(OP(O)OC2=Cc3ccccc3N(C)c3ccccc32)c2ccccc21
InChIInChI=1S/C30H25N2O3P/c1-31-25-15-7-3-11-21(25)19-29(23-13-5-9-17-27(23)31)34-36(33)35-30-20-22-12-4-8-16-26(22)32(2)28-18-10-6-14-24(28)30/h3-20,33H,1-2H3
InChIKeyFMQPAKOQPPWQOH-UHFFFAOYSA-N
XLogP7.80
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(11-methylbenzo[b][1]benzazepin-5-yl) hydrogen phosphite?
The IUPAC name of bis(11-methylbenzo[b][1]benzazepin-5-yl) hydrogen phosphite (CID 156542976) is bis(11-methylbenzo[b][1]benzazepin-5-yl) hydrogen phosphite.
What is the SMILES notation for bis(11-methylbenzo[b][1]benzazepin-5-yl) hydrogen phosphite?
The canonical SMILES for bis(11-methylbenzo[b][1]benzazepin-5-yl) hydrogen phosphite is CN1c2ccccc2C=C(OP(O)OC2=Cc3ccccc3N(C)c3ccccc32)c2ccccc21.
What is the InChIKey of bis(11-methylbenzo[b][1]benzazepin-5-yl) hydrogen phosphite?
The InChIKey is FMQPAKOQPPWQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N2O3P/c1-31-25-15-7-3-11-21(25)19-29(23-13-5-9-17-27(23)31)34-36(33)35-30-20-22-12-4-8-16-26(22)32(2)28-18-10-6-14-24(28)30/h3-20,33H,1-2H3.
What are the key properties of bis(11-methylbenzo[b][1]benzazepin-5-yl) hydrogen phosphite?
bis(11-methylbenzo[b][1]benzazepin-5-yl) hydrogen phosphite has a molecular weight of 492.52 g/mol, XLogP of 7.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(11-methylbenzo[b][1]benzazepin-5-yl) hydrogen phosphite is sourced from PubChem (CID 156542976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).