(11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine

C24H31N — CID 168786359

IUPAC(11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine
SMILESCC(C)/C1=C(\C(C)C)c2ccccc2N(C(C)C)Cc2ccccc21
InChIInChI=1S/C24H31N/c1-16(2)23-20-12-8-7-11-19(20)15-25(18(5)6)22-14-10-9-13-21(22)24(23)17(3)4/h7-14,16-18H,15H2,1-6H3/b24-23-
InChIKeyBKUBNHQSCIDQKQ-VHXPQNKSSA-N
MW333.52 g/mol
LogP6.64
Rot. Bonds3

About (11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine

(11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine (PubChem CID 168786359) has the molecular formula C24H31N and a molecular weight of 333.52 g/mol. Its IUPAC name is (11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine.

Molecular Properties

Compound Name(11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine
PubChem CID168786359
Molecular FormulaC24H31N
Molecular Weight333.52 g/mol
Exact Mass333.25
IUPAC Name(11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine
SMILESCC(C)/C1=C(\C(C)C)c2ccccc2N(C(C)C)Cc2ccccc21
InChIInChI=1S/C24H31N/c1-16(2)23-20-12-8-7-11-19(20)15-25(18(5)6)22-14-10-9-13-21(22)24(23)17(3)4/h7-14,16-18H,15H2,1-6H3/b24-23-
InChIKeyBKUBNHQSCIDQKQ-VHXPQNKSSA-N
XLogP6.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine with MolForge

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Related Compounds

(11Z)-11-methyl-5-propan-2-yl-6H-benzo[c][1]benzazocine
CID 139445224
potassium amino-[(11Z)-12-amino-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-yl]azanide
CID 170704919
ethane;1-propan-2-yl-2,4-dihydroquinolin-3-one
CID 142243326
(11Z)-11-[amino(ethyl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-12-amine;(11Z)-12-[amino(propan-2-yl)amino]-5-propan-2-yl-6H-benzo[c][1]benzazocin-11-amine
CID 176693708
13-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene
CID 170972309
4-(1,3-dithiol-2-ylidene)-1-propan-2-yl-2H-1-benzazepine-3,5-dione
CID 139792151
1-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]ethanamine
CID 177222923
2-[1-(4-chlorophenyl)ethyl]-3H-isoindol-1-one
CID 67252332
2-butan-2-yl-3H-isoindol-1-one;ethane
CID 177036147
2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 4178065
3,4-di(propan-2-yl)-1,2-dihydroisoquinoline
CID 118583792
5-hydroxy-6H-phenanthridine
CID 89177701

Frequently Asked Questions

What is the IUPAC name of (11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine?
The IUPAC name of (11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine (CID 168786359) is (11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine.
What is the SMILES notation for (11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine?
The canonical SMILES for (11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine is CC(C)/C1=C(\C(C)C)c2ccccc2N(C(C)C)Cc2ccccc21.
What is the InChIKey of (11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine?
The InChIKey is BKUBNHQSCIDQKQ-VHXPQNKSSA-N. The full InChI is InChI=1S/C24H31N/c1-16(2)23-20-12-8-7-11-19(20)15-25(18(5)6)22-14-10-9-13-21(22)24(23)17(3)4/h7-14,16-18H,15H2,1-6H3/b24-23-.
What are the key properties of (11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine?
(11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine has a molecular weight of 333.52 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-5,11,12-tri(propan-2-yl)-6H-benzo[c][1]benzazocine is sourced from PubChem (CID 168786359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).