12-pyridin-4-yl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one

C26H16N2O — CID 46189971

IUPAC12-pyridin-4-yl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one
SMILESO=c1c2ccc3ccccc3c2c2c3ccccc3ccc2n1-c1ccncc1
InChIInChI=1S/C26H16N2O/c29-26-22-11-9-17-5-1-3-7-20(17)24(22)25-21-8-4-2-6-18(21)10-12-23(25)28(26)19-13-15-27-16-14-19/h1-16H
InChIKeyIGRHKTVEIADKPJ-UHFFFAOYSA-N
MW372.43 g/mol
LogP5.85
Rot. Bonds1

About 12-pyridin-4-yl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one

12-pyridin-4-yl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one (PubChem CID 46189971) has the molecular formula C26H16N2O and a molecular weight of 372.43 g/mol. Its IUPAC name is 12-pyridin-4-yl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one.

Molecular Properties

Compound Name12-pyridin-4-yl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one
PubChem CID46189971
Molecular FormulaC26H16N2O
Molecular Weight372.43 g/mol
Exact Mass372.13
IUPAC Name12-pyridin-4-yl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one
SMILESO=c1c2ccc3ccccc3c2c2c3ccccc3ccc2n1-c1ccncc1
InChIInChI=1S/C26H16N2O/c29-26-22-11-9-17-5-1-3-7-20(17)24(22)25-21-8-4-2-6-18(21)10-12-23(25)28(26)19-13-15-27-16-14-19/h1-16H
InChIKeyIGRHKTVEIADKPJ-UHFFFAOYSA-N
XLogP5.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.43
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-pyridin-4-yl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one with MolForge

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Related Compounds

12-[4-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 59103404
15,19,24-triphenyl-15,19,24-triazanonacyclo[19.15.0.02,18.04,16.05,14.06,11.023,35.025,34.028,33]hexatriaconta-1(36),2,4(16),5(14),6,8,10,12,17,21,23(35),25(34),26,28,30,32-hexadecaen-20-one
CID 168933321
6,32-diphenyl-19-oxa-6,32-diazanonacyclo[18.15.0.02,18.05,17.07,16.010,15.021,33.022,31.023,28]pentatriaconta-1(20),2(18),3,5(17),7(16),8,10,12,14,21(33),22(31),23,25,27,29,34-hexadecaene
CID 138736937
7-(4-carbazol-9-ylphenyl)benzo[c]carbazole
CID 70836917
25-pyridin-2-yl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-pyridin-4-yl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene;25-pyridin-4-yl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene;25-pyridin-4-yl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 157487874
5,11-diphenyl-3-(14-pyridin-4-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)indolo[3,2-b]carbazole
CID 90195039
2-(4-phenylphenyl)-3-pyridin-4-ylquinazolin-4-one
CID 1047183
2-phenyl-3-pyridin-4-ylisoquinolin-1-one
CID 15193134
12-[4-(10-phenylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 86675838
gadolinium;1-hydroxy-4-phenyl-2-(2,2,2-trifluoroacetyl)benzo[f]quinolin-3-one;dihydrate
CID 177066561
12-[6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-9-[4-[4,6-bis[4-[3,6-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)carbazol-9-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 132605987
7-[4-(4-benzo[c]carbazol-7-ylphenyl)phenyl]benzo[c]carbazole
CID 20781618

Frequently Asked Questions

What is the IUPAC name of 12-pyridin-4-yl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one?
The IUPAC name of 12-pyridin-4-yl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one (CID 46189971) is 12-pyridin-4-yl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one.
What is the SMILES notation for 12-pyridin-4-yl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one?
The canonical SMILES for 12-pyridin-4-yl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one is O=c1c2ccc3ccccc3c2c2c3ccccc3ccc2n1-c1ccncc1.
What is the InChIKey of 12-pyridin-4-yl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one?
The InChIKey is IGRHKTVEIADKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O/c29-26-22-11-9-17-5-1-3-7-20(17)24(22)25-21-8-4-2-6-18(21)10-12-23(25)28(26)19-13-15-27-16-14-19/h1-16H.
What are the key properties of 12-pyridin-4-yl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one?
12-pyridin-4-yl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one has a molecular weight of 372.43 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-pyridin-4-yl-12-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-13-one is sourced from PubChem (CID 46189971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).