3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene

C32H24N2+2 — CID 170081511

IUPAC3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
SMILESc1ccc(-c2ccc3c(c2)C(C2C4c5ccccc5-c5cccc[n+]5C42)[n+]2ccccc2-3)cc1
InChIInChI=1S/C32H24N2/c1-2-10-21(11-3-1)22-16-17-24-26(20-22)31(33-18-8-6-15-28(24)33)30-29-25-13-5-4-12-23(25)27-14-7-9-19-34(27)32(29)30/h1-20,29-32H/q+2
InChIKeyNWZBXDDCMUEZGN-UHFFFAOYSA-N
MW436.56 g/mol
LogP6.13
Rot. Bonds2

About 3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene

3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene (PubChem CID 170081511) has the molecular formula C32H24N2+2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene.

Molecular Properties

Compound Name3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
PubChem CID170081511
Molecular FormulaC32H24N2+2
Molecular Weight436.56 g/mol
Exact Mass436.19
IUPAC Name3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
SMILESc1ccc(-c2ccc3c(c2)C(C2C4c5ccccc5-c5cccc[n+]5C42)[n+]2ccccc2-3)cc1
InChIInChI=1S/C32H24N2/c1-2-10-21(11-3-1)22-16-17-24-26(20-22)31(33-18-8-6-15-28(24)33)30-29-25-13-5-4-12-23(25)27-14-7-9-19-34(27)32(29)30/h1-20,29-32H/q+2
InChIKeyNWZBXDDCMUEZGN-UHFFFAOYSA-N
XLogP6.13
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene with MolForge

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Related Compounds

6-methyl-8-(6H-pyrido[2,1-a]isoindol-5-ium-8-yl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 59087655
14-ethenyl-24-methyl-5-[5-(4-methyl-2-phenylphenyl)-1-phenylisoquinolin-8-yl]-13,27-diazoniahexacyclo[13.12.0.02,7.08,13.016,21.022,27]heptacosa-2(7),3,5,8,10,12,16,18,20,22(27),23,25-dodecaene
CID 175619513
ethane;2,26,27-triazoniaoctacyclo[12.12.12.02,7.08,13.015,20.021,26.027,32.033,38]octatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31,33,35,37-octadecaene
CID 177317757
6-methyl-9-(4-methylphenyl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 58435194
3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]
CID 148744431
(1S,2S,9S,10S)-3,11-diazoniaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene
CID 102426832
(3Z)-3-[[2-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)phenyl]methylidene]-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
CID 174117846
2,2',7,7'-tetraphenylspiro[9H-phenanthrene-10,9'-fluorene]-9-ol
CID 102443585
8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium
CID 143096562
(6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium
CID 170202857
9,9-difluoro-2-(4-phenylphenyl)fluorene
CID 162564484
9-(6-ethenyl-6,7-dihydrobenzo[a]quinolizin-5-ium-7-yl)-17-methyl-5-(4-propan-2-ylphenyl)-20-oxa-18-aza-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 170188593

Frequently Asked Questions

What is the IUPAC name of 3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene?
The IUPAC name of 3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene (CID 170081511) is 3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene.
What is the SMILES notation for 3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene?
The canonical SMILES for 3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene is c1ccc(-c2ccc3c(c2)C(C2C4c5ccccc5-c5cccc[n+]5C42)[n+]2ccccc2-3)cc1.
What is the InChIKey of 3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene?
The InChIKey is NWZBXDDCMUEZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2/c1-2-10-21(11-3-1)22-16-17-24-26(20-22)31(33-18-8-6-15-28(24)33)30-29-25-13-5-4-12-23(25)27-14-7-9-19-34(27)32(29)30/h1-20,29-32H/q+2.
What are the key properties of 3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene?
3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene has a molecular weight of 436.56 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene is sourced from PubChem (CID 170081511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).