11-prop-2-ynylbenzo[b][1]benzazepine

C34H26N2 — CID 139083428

IUPAC11-prop-2-ynylbenzo[b][1]benzazepine
SMILESC#CCN1c2ccccc2C=Cc2ccccc21.C#CCN1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/2C17H13N/c2*1-2-13-18-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)18/h2*1,3-12H,13H2
InChIKeySBIXVWNLHDIDLO-UHFFFAOYSA-N
MW462.60 g/mol
LogP7.88
Rot. Bonds2

About 11-prop-2-ynylbenzo[b][1]benzazepine

11-prop-2-ynylbenzo[b][1]benzazepine (PubChem CID 139083428) has the molecular formula C34H26N2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 11-prop-2-ynylbenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-prop-2-ynylbenzo[b][1]benzazepine
PubChem CID139083428
Molecular FormulaC34H26N2
Molecular Weight462.60 g/mol
Exact Mass462.21
IUPAC Name11-prop-2-ynylbenzo[b][1]benzazepine
SMILESC#CCN1c2ccccc2C=Cc2ccccc21.C#CCN1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/2C17H13N/c2*1-2-13-18-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)18/h2*1,3-12H,13H2
InChIKeySBIXVWNLHDIDLO-UHFFFAOYSA-N
XLogP7.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 3827232
11-(4-Piperidin-1-ylbutyl)-5,6-dihydrobenzo[b][1]benzazepine
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11-Benzylbenzo[b][1]benzazepine
CID 12323384
5H-Dibenz(b,f)azepine-5-propanamine, N,N,beta-trimethyl-, monohydrochloride
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Frequently Asked Questions

What is the IUPAC name of 11-prop-2-ynylbenzo[b][1]benzazepine?
The IUPAC name of 11-prop-2-ynylbenzo[b][1]benzazepine (CID 139083428) is 11-prop-2-ynylbenzo[b][1]benzazepine.
What is the SMILES notation for 11-prop-2-ynylbenzo[b][1]benzazepine?
The canonical SMILES for 11-prop-2-ynylbenzo[b][1]benzazepine is C#CCN1c2ccccc2C=Cc2ccccc21.C#CCN1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of 11-prop-2-ynylbenzo[b][1]benzazepine?
The InChIKey is SBIXVWNLHDIDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13N/c2*1-2-13-18-16-9-5-3-7-14(16)11-12-15-8-4-6-10-17(15)18/h2*1,3-12H,13H2.
What are the key properties of 11-prop-2-ynylbenzo[b][1]benzazepine?
11-prop-2-ynylbenzo[b][1]benzazepine has a molecular weight of 462.60 g/mol, XLogP of 7.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-prop-2-ynylbenzo[b][1]benzazepine is sourced from PubChem (CID 139083428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).