2-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;bis(6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde)

C99H70N7O5+7 — CID 157410458

IUPAC2-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;bis(6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde)
SMILESO=Cc1cc2c(cc1-c1ccccc1)C[n+]1ccccc1-2.O=Cc1ccc2c(c1)-c1cc(-c3ccccc3)cc[n+]1C2.O=Cc1ccc2c(c1)-c1cccc[n+]1C2.O=Cc1ccc2c(c1)-c1cccc[n+]1C21c2ccccc2-c2cccc[n+]21.O=Cc1ccc2c(c1)-c1cccc[n+]1C21c2ccccc2-c2cccc[n+]21
InChIInChI=1S/2C24H16N2O.2C19H14NO.C13H10NO/c2*27-16-17-11-12-21-19(15-17)23-10-4-6-14-26(23)24(21)20-8-2-1-7-18(20)22-9-3-5-13-25(22)24;21-13-16-11-18-15(12-20-9-5-4-8-19(18)20)10-17(16)14-6-2-1-3-7-14;21-13-14-6-7-17-12-20-9-8-16(11-19(20)18(17)10-14)15-4-2-1-3-5-15;15-9-10-4-5-11-8-14-6-2-1-3-13(14)12(11)7-10/h2*1-16H;2*1-11,13H,12H2;1-7,9H,8H2/q2*+2;3*+1
InChIKeyYQOGVXKLFLRGSD-UHFFFAOYSA-N
MW1437.69 g/mol
LogP15.45
Rot. Bonds7

About 2-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;bis(6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde)

2-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;bis(6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde) (PubChem CID 157410458) has the molecular formula C99H70N7O5+7 and a molecular weight of 1437.69 g/mol. Its IUPAC name is 2-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;bis(6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde).

Molecular Properties

Compound Name2-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;bis(6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde)
PubChem CID157410458
Molecular FormulaC99H70N7O5+7
Molecular Weight1437.69 g/mol
Exact Mass1436.54
IUPAC Name2-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;bis(6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde)
SMILESO=Cc1cc2c(cc1-c1ccccc1)C[n+]1ccccc1-2.O=Cc1ccc2c(c1)-c1cc(-c3ccccc3)cc[n+]1C2.O=Cc1ccc2c(c1)-c1cccc[n+]1C2.O=Cc1ccc2c(c1)-c1cccc[n+]1C21c2ccccc2-c2cccc[n+]21.O=Cc1ccc2c(c1)-c1cccc[n+]1C21c2ccccc2-c2cccc[n+]21
InChIInChI=1S/2C24H16N2O.2C19H14NO.C13H10NO/c2*27-16-17-11-12-21-19(15-17)23-10-4-6-14-26(23)24(21)20-8-2-1-7-18(20)22-9-3-5-13-25(22)24;21-13-16-11-18-15(12-20-9-5-4-8-19(18)20)10-17(16)14-6-2-1-3-7-14;21-13-14-6-7-17-12-20-9-8-16(11-19(20)18(17)10-14)15-4-2-1-3-5-15;15-9-10-4-5-11-8-14-6-2-1-3-13(14)12(11)7-10/h2*1-16H;2*1-11,13H,12H2;1-7,9H,8H2/q2*+2;3*+1
InChIKeyYQOGVXKLFLRGSD-UHFFFAOYSA-N
XLogP15.45
TPSA112.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001437.69
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;bis(6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde) with MolForge

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Related Compounds

[4-[6-(2,4-Difluorobenzene-6-id-1-yl)-3-pyridinyl]phenyl]-phenylmethanone;[4-[6-(4-hexylbenzene-6-id-1-yl)-3-pyridinyl]phenyl]-(4-methylphenyl)methanone;[4-[6-(4-hexylbenzene-6-id-1-yl)-3-pyridinyl]phenyl]-phenylmethanone;[4-[6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]phenyl]-(2,4,6-trimethylphenyl)methanone;phenyl-[4-(6-phenyl-3-pyridinyl)phenyl]methanone;[4-(6-phenyl-3-pyridinyl)phenyl]-[4-(trifluoromethyl)phenyl]methanone;platinum
CID 160368421
CID 139042875
CID 139042875
Phenyl-(8-phenylpyrido[1,2-b]isoindol-6-yl)methanone
CID 139044506
6,6'-Spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde
CID 57756304
4-[3-(4-Formylphenyl)-5-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]benzaldehyde;iridium(3+);bis(2-phenylpyridine)
CID 59800879
Iridium(3+);tris(3-(6-phenyl-3-pyridinyl)benzaldehyde)
CID 59800891
4-(4-formyl-N-[4-[3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]phenyl]phenyl]anilino)benzaldehyde;iridium(3+);bis(2-phenylpyridine)
CID 59800928
Iridium(3+);2-phenylpyridine;bis(4-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]benzaldehyde)
CID 59800932
(8-tert-butyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;(8-methyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)-phenylmethanone;phenyl-(8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-3-yl)methanone
CID 91807832
bis(iridium(3+));N-methyl-N-[4-[6-[4-[methyl-[3-[2-[2-(3-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[2-(3-phenylphenyl)-4-pyridin-2-ylbenzene-6-id-1-yl]phenyl]benzoyl]amino]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyrimidin-4-yl]-2-(3-phenylphenyl)benzene-5-id-1-yl]-3,5-bis[2-[2-(3-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]benzamide
CID 141692914
5-[2-[6-[3-[5-[2-[3,5-bis[methyl-(6-phenyl-3-pyridinyl)carbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-4,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)benzene-1,3-dicarboxamide;bis(iridium(3+))
CID 141693295
5-[2-[6-[4-[5-[2-[3,5-bis[methyl-(6-phenyl-3-pyridinyl)carbamoyl]phenyl]phenyl]-2-pyridinyl]benzene-3,6-diid-1-yl]-3-pyridinyl]phenyl]-1-N,3-N-dimethyl-1-N,3-N-bis(6-phenyl-3-pyridinyl)benzene-1,3-dicarboxamide;bis(iridium(3+))
CID 141693350

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;bis(6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde)?
The IUPAC name of 2-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;bis(6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde) (CID 157410458) is 2-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;bis(6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde).
What is the SMILES notation for 2-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;bis(6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde)?
The canonical SMILES for 2-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;bis(6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde) is O=Cc1cc2c(cc1-c1ccccc1)C[n+]1ccccc1-2.O=Cc1ccc2c(c1)-c1cc(-c3ccccc3)cc[n+]1C2.O=Cc1ccc2c(c1)-c1cccc[n+]1C2.O=Cc1ccc2c(c1)-c1cccc[n+]1C21c2ccccc2-c2cccc[n+]21.O=Cc1ccc2c(c1)-c1cccc[n+]1C21c2ccccc2-c2cccc[n+]21.
What is the InChIKey of 2-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;bis(6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde)?
The InChIKey is YQOGVXKLFLRGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H16N2O.2C19H14NO.C13H10NO/c2*27-16-17-11-12-21-19(15-17)23-10-4-6-14-26(23)24(21)20-8-2-1-7-18(20)22-9-3-5-13-25(22)24;21-13-16-11-18-15(12-20-9-5-4-8-19(18)20)10-17(16)14-6-2-1-3-7-14;21-13-14-6-7-17-12-20-9-8-16(11-19(20)18(17)10-14)15-4-2-1-3-5-15;15-9-10-4-5-11-8-14-6-2-1-3-13(14)12(11)7-10/h2*1-16H;2*1-11,13H,12H2;1-7,9H,8H2/q2*+2;3*+1.
What are the key properties of 2-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;bis(6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde)?
2-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;bis(6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde) has a molecular weight of 1437.69 g/mol, XLogP of 15.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;8-phenyl-6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;6H-pyrido[2,1-a]isoindol-5-ium-9-carbaldehyde;bis(6,6'-spirobi[pyrido[2,1-a]isoindol-5-ium]-9-carbaldehyde) is sourced from PubChem (CID 157410458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).