2,5-dimethyl-10-phenyl-7-(trideuteriomethyl)-10-aza-5-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene

C27H23N2+ — CID 157122919

IUPAC2,5-dimethyl-10-phenyl-7-(trideuteriomethyl)-10-aza-5-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
SMILES[2H]C([2H])([2H])c1cc2c(c3c(C)c4c(cc3n2-c2ccccc2)Cc2ccccc2-4)[n+](C)c1
InChIInChI=1S/C27H23N2/c1-17-13-24-27(28(3)16-17)26-18(2)25-20(14-19-9-7-8-12-22(19)25)15-23(26)29(24)21-10-5-4-6-11-21/h4-13,15-16H,14H2,1-3H3/q+1/i1D3
InChIKeyDZYUPXMDOIVIEI-FIBGUPNXSA-N
MW378.51 g/mol
LogP5.80
Rot. Bonds2

About 2,5-dimethyl-10-phenyl-7-(trideuteriomethyl)-10-aza-5-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene

2,5-dimethyl-10-phenyl-7-(trideuteriomethyl)-10-aza-5-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene (PubChem CID 157122919) has the molecular formula C27H23N2+ and a molecular weight of 378.51 g/mol. Its IUPAC name is 2,5-dimethyl-10-phenyl-7-(trideuteriomethyl)-10-aza-5-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene.

Molecular Properties

Compound Name2,5-dimethyl-10-phenyl-7-(trideuteriomethyl)-10-aza-5-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
PubChem CID157122919
Molecular FormulaC27H23N2+
Molecular Weight378.51 g/mol
Exact Mass378.20
IUPAC Name2,5-dimethyl-10-phenyl-7-(trideuteriomethyl)-10-aza-5-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
SMILES[2H]C([2H])([2H])c1cc2c(c3c(C)c4c(cc3n2-c2ccccc2)Cc2ccccc2-4)[n+](C)c1
InChIInChI=1S/C27H23N2/c1-17-13-24-27(28(3)16-17)26-18(2)25-20(14-19-9-7-8-12-22(19)25)15-23(26)29(24)21-10-5-4-6-11-21/h4-13,15-16H,14H2,1-3H3/q+1/i1D3
InChIKeyDZYUPXMDOIVIEI-FIBGUPNXSA-N
XLogP5.80
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-(trideuteriomethyl)-9H-fluorene
CID 159803322
4-(9-phenylcarbazol-3-yl)-9H-fluoren-2-amine
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CID 130230877
9-(9H-fluoren-3-yl)-14-(4-methylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 163468224
3-[9-[2-(9H-fluoren-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 126753267
5-phenyl-5-azanonacyclo[25.11.0.02,14.04,12.06,11.015,20.021,26.029,37.030,35]octatriaconta-1(27),2(14),3,6,8,10,12,15,17,19,21,23,25,28,30,32,34,37-octadecaene
CID 118655949
15-phenyl-15-azaheptacyclo[14.12.0.02,14.04,12.05,10.017,22.023,28]octacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,25,27-tridecaene
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CID 121241600

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-10-phenyl-7-(trideuteriomethyl)-10-aza-5-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene?
The IUPAC name of 2,5-dimethyl-10-phenyl-7-(trideuteriomethyl)-10-aza-5-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene (CID 157122919) is 2,5-dimethyl-10-phenyl-7-(trideuteriomethyl)-10-aza-5-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene.
What is the SMILES notation for 2,5-dimethyl-10-phenyl-7-(trideuteriomethyl)-10-aza-5-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene?
The canonical SMILES for 2,5-dimethyl-10-phenyl-7-(trideuteriomethyl)-10-aza-5-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene is [2H]C([2H])([2H])c1cc2c(c3c(C)c4c(cc3n2-c2ccccc2)Cc2ccccc2-4)[n+](C)c1.
What is the InChIKey of 2,5-dimethyl-10-phenyl-7-(trideuteriomethyl)-10-aza-5-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene?
The InChIKey is DZYUPXMDOIVIEI-FIBGUPNXSA-N. The full InChI is InChI=1S/C27H23N2/c1-17-13-24-27(28(3)16-17)26-18(2)25-20(14-19-9-7-8-12-22(19)25)15-23(26)29(24)21-10-5-4-6-11-21/h4-13,15-16H,14H2,1-3H3/q+1/i1D3.
What are the key properties of 2,5-dimethyl-10-phenyl-7-(trideuteriomethyl)-10-aza-5-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene?
2,5-dimethyl-10-phenyl-7-(trideuteriomethyl)-10-aza-5-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene has a molecular weight of 378.51 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-10-phenyl-7-(trideuteriomethyl)-10-aza-5-azoniapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene is sourced from PubChem (CID 157122919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).