16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene

C25H16N2 — CID 138512414

IUPAC16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
SMILESc1ccc(-n2cc3c4c(cccc42)-c2ccccc2-c2ccccc2-3)nc1
InChIInChI=1S/C25H16N2/c1-3-10-19-17(8-1)18-9-2-4-11-20(18)22-16-27(24-14-5-6-15-26-24)23-13-7-12-21(19)25(22)23/h1-16H
InChIKeyVRAVFLYSFPDIJB-UHFFFAOYSA-N
MW344.42 g/mol
LogP6.34
Rot. Bonds1

About 16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene

16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene (PubChem CID 138512414) has the molecular formula C25H16N2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene.

Molecular Properties

Compound Name16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
PubChem CID138512414
Molecular FormulaC25H16N2
Molecular Weight344.42 g/mol
Exact Mass344.13
IUPAC Name16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene
SMILESc1ccc(-n2cc3c4c(cccc42)-c2ccccc2-c2ccccc2-3)nc1
InChIInChI=1S/C25H16N2/c1-3-10-19-17(8-1)18-9-2-4-11-20(18)22-16-27(24-14-5-6-15-26-24)23-13-7-12-21(19)25(22)23/h1-16H
InChIKeyVRAVFLYSFPDIJB-UHFFFAOYSA-N
XLogP6.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.42
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?
The IUPAC name of 16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene (CID 138512414) is 16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene.
What is the SMILES notation for 16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?
The canonical SMILES for 16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene is c1ccc(-n2cc3c4c(cccc42)-c2ccccc2-c2ccccc2-3)nc1.
What is the InChIKey of 16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?
The InChIKey is VRAVFLYSFPDIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2/c1-3-10-19-17(8-1)18-9-2-4-11-20(18)22-16-27(24-14-5-6-15-26-24)23-13-7-12-21(19)25(22)23/h1-16H.
What are the key properties of 16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene?
16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene has a molecular weight of 344.42 g/mol, XLogP of 6.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-pyridin-2-yl-16-azapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaene is sourced from PubChem (CID 138512414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).