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]

C31H22N2+2 — CID 148744431

IUPAC3'-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]
SMILESc1ccc(-c2ccc3[n+](c2)C2(c4ccccc4-3)C3c4ccccc4-c4cccc[n+]4C32)cc1
InChIInChI=1S/C31H22N2/c1-2-10-21(11-3-1)22-17-18-28-25-14-6-7-15-26(25)31(33(28)20-22)29-24-13-5-4-12-23(24)27-16-8-9-19-32(27)30(29)31/h1-20,29-30H/q+2
InChIKeyWITOUJLLKJKUKX-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.67
Rot. Bonds1

About 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]

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] (PubChem CID 148744431) has the molecular formula C31H22N2+2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name3'-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]
PubChem CID148744431
Molecular FormulaC31H22N2+2
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC Name3'-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]
SMILESc1ccc(-c2ccc3[n+](c2)C2(c4ccccc4-3)C3c4ccccc4-c4cccc[n+]4C32)cc1
InChIInChI=1S/C31H22N2/c1-2-10-21(11-3-1)22-17-18-28-25-14-6-7-15-26(25)31(33(28)20-22)29-24-13-5-4-12-23(24)27-16-8-9-19-32(27)30(29)31/h1-20,29-30H/q+2
InChIKeyWITOUJLLKJKUKX-UHFFFAOYSA-N
XLogP5.67
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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] with MolForge

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Related Compounds

14-methyl-3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]-6,9-dicarbonitrile
CID 170006935
3'-phenyl-7,10-bis(trifluoromethyl)spiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),6,8,10,12,14-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]
CID 170010927
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
2-butyl-6,6-diethyl-3'-phenylspiro[benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
CID 156646962
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-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium
CID 174333547
8,8'-difluoro-3-[4-(2,3,4,5-tetramethylcyclopentyl)phenyl]-6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]
CID 162289551
(26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene
CID 176936630
2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
CID 123294446
N-[3-[(3Z)-penta-1,3-dien-2-yl]-8'-phenylspiro[cyclopropane-2,6'-pyrido[2,1-a]isoindol-5-ium]-1-yl]methanimine
CID 170153859
6,6-diethyl-7-methyl-7H-benzo[a]quinolizin-5-ium
CID 91273331
2-[4-(3,5-diphenylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140831168

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is c1ccc(-c2ccc3[n+](c2)C2(c4ccccc4-3)C3c4ccccc4-c4cccc[n+]4C32)cc1.
What is the InChIKey of 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]?
The InChIKey is WITOUJLLKJKUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2/c1-2-10-21(11-3-1)22-17-18-28-25-14-6-7-15-26(25)31(33(28)20-22)29-24-13-5-4-12-23(24)27-16-8-9-19-32(27)30(29)31/h1-20,29-30H/q+2.
What are the key properties of 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]?
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] has a molecular weight of 422.53 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 148744431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).