12-methyl-10-phenyl-6-[(Z)-1-phenylbut-1-enyl]-1,4-diazoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

C28H28N2+2 — CID 176918724

IUPAC12-methyl-10-phenyl-6-[(Z)-1-phenylbut-1-enyl]-1,4-diazoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
SMILESCC/C=C(/c1ccccc1)c1ccc2c(-c3ccccc3)cc(C)[n+]3c2c1[NH2+]CC3
InChIInChI=1S/C28H27N2/c1-3-10-23(21-11-6-4-7-12-21)24-15-16-25-26(22-13-8-5-9-14-22)19-20(2)30-18-17-29-27(24)28(25)30/h4-16,19,29H,3,17-18H2,1-2H3/q+1/p+1/b23-10-
InChIKeyXNEJTQYXUIJTJS-RMORIDSASA-O
MW392.55 g/mol
LogP5.15
Rot. Bonds4

About 12-methyl-10-phenyl-6-[(Z)-1-phenylbut-1-enyl]-1,4-diazoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene

12-methyl-10-phenyl-6-[(Z)-1-phenylbut-1-enyl]-1,4-diazoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (PubChem CID 176918724) has the molecular formula C28H28N2+2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 12-methyl-10-phenyl-6-[(Z)-1-phenylbut-1-enyl]-1,4-diazoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene.

Molecular Properties

Compound Name12-methyl-10-phenyl-6-[(Z)-1-phenylbut-1-enyl]-1,4-diazoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
PubChem CID176918724
Molecular FormulaC28H28N2+2
Molecular Weight392.55 g/mol
Exact Mass392.22
IUPAC Name12-methyl-10-phenyl-6-[(Z)-1-phenylbut-1-enyl]-1,4-diazoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene
SMILESCC/C=C(/c1ccccc1)c1ccc2c(-c3ccccc3)cc(C)[n+]3c2c1[NH2+]CC3
InChIInChI=1S/C28H27N2/c1-3-10-23(21-11-6-4-7-12-21)24-15-16-25-26(22-13-8-5-9-14-22)19-20(2)30-18-17-29-27(24)28(25)30/h4-16,19,29H,3,17-18H2,1-2H3/q+1/p+1/b23-10-
InChIKeyXNEJTQYXUIJTJS-RMORIDSASA-O
XLogP5.15
TPSA20.49 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[(E)-1-phenylbut-1-enyl]benzene
CID 102093677
(Z)-2-[4-[4-[(E)-1-phenylbut-1-enyl]phenyl]naphthalen-1-yl]but-2-en-1-imine
CID 142425002
3-(2-methylphenyl)-3-phenylprop-2-en-1-amine
CID 131859830
N,N-dimethyl-1-phenylbut-1-en-1-amine
CID 154209474
2-[(E)-1-(4-fluorophenyl)but-1-enyl]benzoic acid
CID 138975121
1-[(3E)-hexa-1,3-dien-3-yl]-3-phenylbenzene
CID 143872310
deuteride;1,3,6,8-tetraphenylpyrene
CID 159757384
6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1-phenylbut-1-enyl)-9H-pyrido[2,3-b]indole
CID 123746411
1-bromobut-1-enylbenzene
CID 73187599
1-phenyl-2-[(Z)-prop-1-enyl]benzene
CID 143027726
3,6-dimethyl-1-phenylnaphthalene
CID 123256332
(Z)-N-ethyl-2-phenylpent-2-en-1-imine
CID 143898078

Frequently Asked Questions

What is the IUPAC name of 12-methyl-10-phenyl-6-[(Z)-1-phenylbut-1-enyl]-1,4-diazoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The IUPAC name of 12-methyl-10-phenyl-6-[(Z)-1-phenylbut-1-enyl]-1,4-diazoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene (CID 176918724) is 12-methyl-10-phenyl-6-[(Z)-1-phenylbut-1-enyl]-1,4-diazoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene.
What is the SMILES notation for 12-methyl-10-phenyl-6-[(Z)-1-phenylbut-1-enyl]-1,4-diazoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The canonical SMILES for 12-methyl-10-phenyl-6-[(Z)-1-phenylbut-1-enyl]-1,4-diazoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene is CC/C=C(/c1ccccc1)c1ccc2c(-c3ccccc3)cc(C)[n+]3c2c1[NH2+]CC3.
What is the InChIKey of 12-methyl-10-phenyl-6-[(Z)-1-phenylbut-1-enyl]-1,4-diazoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
The InChIKey is XNEJTQYXUIJTJS-RMORIDSASA-O. The full InChI is InChI=1S/C28H27N2/c1-3-10-23(21-11-6-4-7-12-21)24-15-16-25-26(22-13-8-5-9-14-22)19-20(2)30-18-17-29-27(24)28(25)30/h4-16,19,29H,3,17-18H2,1-2H3/q+1/p+1/b23-10-.
What are the key properties of 12-methyl-10-phenyl-6-[(Z)-1-phenylbut-1-enyl]-1,4-diazoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene?
12-methyl-10-phenyl-6-[(Z)-1-phenylbut-1-enyl]-1,4-diazoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene has a molecular weight of 392.55 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-10-phenyl-6-[(Z)-1-phenylbut-1-enyl]-1,4-diazoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene is sourced from PubChem (CID 176918724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).