9-phenyl-1,9-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6-triene

C22H26N2 — CID 101227504

IUPAC9-phenyl-1,9-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6-triene
SMILESc1ccc(N2CCCC3C4CCCCN4c4ccccc4C32)cc1
InChIInChI=1S/C22H26N2/c1-2-9-17(10-3-1)23-16-8-12-19-21-14-6-7-15-24(21)20-13-5-4-11-18(20)22(19)23/h1-5,9-11,13,19,21-22H,6-8,12,14-16H2
InChIKeyJTUSZKCHIYZMFK-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.02
Rot. Bonds1

About 9-phenyl-1,9-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6-triene

9-phenyl-1,9-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6-triene (PubChem CID 101227504) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 9-phenyl-1,9-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6-triene.

Molecular Properties

Compound Name9-phenyl-1,9-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6-triene
PubChem CID101227504
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC Name9-phenyl-1,9-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6-triene
SMILESc1ccc(N2CCCC3C4CCCCN4c4ccccc4C32)cc1
InChIInChI=1S/C22H26N2/c1-2-9-17(10-3-1)23-16-8-12-19-21-14-6-7-15-24(21)20-13-5-4-11-18(20)22(19)23/h1-5,9-11,13,19,21-22H,6-8,12,14-16H2
InChIKeyJTUSZKCHIYZMFK-UHFFFAOYSA-N
XLogP5.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(7S,11S)-14-phenoxy-10-(4-phenoxyphenyl)-2,10-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),13,15-triene
CID 177486004
2-cyclohexyl-1-phenylpiperidine
CID 11736671
[(3aR,4R)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-4-yl]-phenylmethanol
CID 101009699
1-phenyl-2-(trifluoromethyl)piperidine
CID 144718854
1-phenyl-2-(trifluoromethyl)pyrrolidine
CID 46193758
(4aS,6R)-6-phenyl-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine
CID 164666156
N-methyl-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-6-amine
CID 82393610
1-phenyl-N-(1-phenylpyrrolidin-2-yl)pyrrolidin-2-amine
CID 175548020
[(2R)-1-phenylpiperidin-2-yl]methanamine
CID 131023899
(2S)-1-phenylpiperidine-2-carbaldehyde
CID 86336366
1,2-diphenylpyrrolidine;hydrochloride
CID 23512926
2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 15506421

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-1,9-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6-triene?
The IUPAC name of 9-phenyl-1,9-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6-triene (CID 101227504) is 9-phenyl-1,9-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6-triene.
What is the SMILES notation for 9-phenyl-1,9-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6-triene?
The canonical SMILES for 9-phenyl-1,9-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6-triene is c1ccc(N2CCCC3C4CCCCN4c4ccccc4C32)cc1.
What is the InChIKey of 9-phenyl-1,9-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6-triene?
The InChIKey is JTUSZKCHIYZMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2/c1-2-9-17(10-3-1)23-16-8-12-19-21-14-6-7-15-24(21)20-13-5-4-11-18(20)22(19)23/h1-5,9-11,13,19,21-22H,6-8,12,14-16H2.
What are the key properties of 9-phenyl-1,9-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6-triene?
9-phenyl-1,9-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6-triene has a molecular weight of 318.46 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-1,9-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6-triene is sourced from PubChem (CID 101227504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).