(2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene

C22H18N2 — CID 99952248

IUPAC(2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene
SMILESC1=C[C@H]2[C@@H]1C1(c3ccccc3)N=NC2(c2ccccc2)[C@H]2C=C[C@H]21
InChIInChI=1S/C22H18N2/c1-3-7-15(8-4-1)21-17-11-13-19(17)22(24-23-21,20-14-12-18(20)21)16-9-5-2-6-10-16/h1-14,17-20H/t17-,18-,19+,20+,21?,22?
InChIKeyXHUBGMGRWVFIGJ-ZQFQKNMJSA-N
MW310.40 g/mol
LogP4.86
Rot. Bonds2

About (2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene

(2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene (PubChem CID 99952248) has the molecular formula C22H18N2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene.

Molecular Properties

Compound Name(2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene
PubChem CID99952248
Molecular FormulaC22H18N2
Molecular Weight310.40 g/mol
Exact Mass310.15
IUPAC Name(2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene
SMILESC1=C[C@H]2[C@@H]1C1(c3ccccc3)N=NC2(c2ccccc2)[C@H]2C=C[C@H]21
InChIInChI=1S/C22H18N2/c1-3-7-15(8-4-1)21-17-11-13-19(17)22(24-23-21,20-14-12-18(20)21)16-9-5-2-6-10-16/h1-14,17-20H/t17-,18-,19+,20+,21?,22?
InChIKeyXHUBGMGRWVFIGJ-ZQFQKNMJSA-N
XLogP4.86
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene with MolForge

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Related Compounds

(1S,2R,5S,6R,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene
CID 124909462
(1S,2R,5S,6S,7S,9S)-1,6-diphenyl-10,11-diazatetracyclo[4.3.2.02,5.07,9]undec-10-ene
CID 98554631
(1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene
CID 15467172
(1S,4R,5S,6S)-5,6-dimethyl-1,4-diphenyl-2,3-diazabicyclo[2.2.2]oct-2-ene
CID 10708640
(1S,2R,5R,6R,9R)-9-ethyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene
CID 124835458
1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane
CID 132561908
(1S,2R,5S,6R,9R)-9-benzyl-1,9-dimethyl-6-phenyl-7,8-diazatricyclo[4.2.1.02,5]nona-3,7-diene
CID 98555707
3-phenyltricyclo[3.2.2.02,4]non-8-ene-3,6,6,7,7-pentacarbonitrile
CID 606327
3-phenyl-3-(trideuteriomethyl)diazirine
CID 131846032
2,3-difluoro-2,3-diphenyloxirane
CID 87247066
[(2S,3R)-2,3-dimethyl-1-phenylcyclopropyl]benzene
CID 100931572
5-phenyl-5-(trifluoromethyl)tetrazole
CID 69382702

Frequently Asked Questions

What is the IUPAC name of (2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene?
The IUPAC name of (2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene (CID 99952248) is (2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene.
What is the SMILES notation for (2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene?
The canonical SMILES for (2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene is C1=C[C@H]2[C@@H]1C1(c3ccccc3)N=NC2(c2ccccc2)[C@H]2C=C[C@H]21.
What is the InChIKey of (2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene?
The InChIKey is XHUBGMGRWVFIGJ-ZQFQKNMJSA-N. The full InChI is InChI=1S/C22H18N2/c1-3-7-15(8-4-1)21-17-11-13-19(17)22(24-23-21,20-14-12-18(20)21)16-9-5-2-6-10-16/h1-14,17-20H/t17-,18-,19+,20+,21?,22?.
What are the key properties of (2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene?
(2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene has a molecular weight of 310.40 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,7S,10R)-1,6-diphenyl-11,12-diazatetracyclo[4.4.2.02,5.07,10]dodeca-3,8,11-triene is sourced from PubChem (CID 99952248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).