12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene

C21H14N2 — CID 3654303

IUPAC12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
SMILESCc1cc(-c2ccccc2)c2ccc3ncnc4ccc1c2c43
InChIInChI=1S/C21H14N2/c1-13-11-17(14-5-3-2-4-6-14)16-8-10-19-21-18(22-12-23-19)9-7-15(13)20(16)21/h2-12H,1H3
InChIKeyJRFUXCZDBFZAJL-UHFFFAOYSA-N
MW294.36 g/mol
LogP5.35
Rot. Bonds1

About 12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene

12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene (PubChem CID 3654303) has the molecular formula C21H14N2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene.

Molecular Properties

Compound Name12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
PubChem CID3654303
Molecular FormulaC21H14N2
Molecular Weight294.36 g/mol
Exact Mass294.12
IUPAC Name12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
SMILESCc1cc(-c2ccccc2)c2ccc3ncnc4ccc1c2c43
InChIInChI=1S/C21H14N2/c1-13-11-17(14-5-3-2-4-6-14)16-8-10-19-21-18(22-12-23-19)9-7-15(13)20(16)21/h2-12H,1H3
InChIKeyJRFUXCZDBFZAJL-UHFFFAOYSA-N
XLogP5.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.36
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene with MolForge

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Related Compounds

1-(3,5-diphenylphenyl)-3-methyl-7-phenylpyrene
CID 123596512
deuteride;1,3,6,8-tetraphenylpyrene
CID 159757384
1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
CID 59391253
3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
CID 118516665
benzene;1,2,3,4,5,6-hexakis-phenylbenzene;1,3,6,8-tetraphenylpyrene
CID 165101849
trimethyl-[4-(3-methyl-4-phenylphenyl)quinazolin-7-yl]germane
CID 159098075
6,12-diphenyl-14-pyridin-4-yl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
CID 70830700
ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 143594205
6-methyl-21-phenylnonacyclo[15.13.1.12,12.13,7.118,22.027,31.011,34.016,33.026,32]tetratriaconta-1,3(34),4,6,8,10,12(33),13,15,17(31),18,20,22,24,26(32),27,29-heptadecaene
CID 147672921
1-phenyl-3,6,8-tris(3-phenylphenyl)pyrene
CID 59391073
4-(3-methyl-4-phenylphenyl)-7-pyridin-4-ylquinazoline
CID 157190490
1,3,6-triphenyl-8-[3-(1,6,8-triphenylpyren-4-yl)-5-(3,6,8-triphenylpyren-1-yl)phenyl]pyrene
CID 59993828

Frequently Asked Questions

What is the IUPAC name of 12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
The IUPAC name of 12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene (CID 3654303) is 12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene.
What is the SMILES notation for 12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
The canonical SMILES for 12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene is Cc1cc(-c2ccccc2)c2ccc3ncnc4ccc1c2c43.
What is the InChIKey of 12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
The InChIKey is JRFUXCZDBFZAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2/c1-13-11-17(14-5-3-2-4-6-14)16-8-10-19-21-18(22-12-23-19)9-7-15(13)20(16)21/h2-12H,1H3.
What are the key properties of 12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene has a molecular weight of 294.36 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-14-phenyl-5,7-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene is sourced from PubChem (CID 3654303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).