3,11-bis(6-pyridin-4-yl-3-pyridinyl)-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene

C32H20N8 — CID 118564710

IUPAC3,11-bis(6-pyridin-4-yl-3-pyridinyl)-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene
SMILESc1cnc2c(c1)/N=C(/c1ccc(-c3ccncc3)nc1)c1ncccc1/N=C\2c1ccc(-c2ccncc2)nc1
InChIInChI=1S/C32H20N8/c1-3-27-31(35-13-1)29(23-5-7-25(37-19-23)21-9-15-33-16-10-21)40-28-4-2-14-36-32(28)30(39-27)24-6-8-26(38-20-24)22-11-17-34-18-12-22/h1-20H/b31-29+,32-30+,39-27-,39-30-,40-28-,40-29-
InChIKeyMNBMFYVDCDFMIF-VBNSXUIPSA-N
MW516.57 g/mol
LogP6.04
Rot. Bonds4

About 3,11-bis(6-pyridin-4-yl-3-pyridinyl)-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene

3,11-bis(6-pyridin-4-yl-3-pyridinyl)-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene (PubChem CID 118564710) has the molecular formula C32H20N8 and a molecular weight of 516.57 g/mol. Its IUPAC name is 3,11-bis(6-pyridin-4-yl-3-pyridinyl)-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene.

Molecular Properties

Compound Name3,11-bis(6-pyridin-4-yl-3-pyridinyl)-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene
PubChem CID118564710
Molecular FormulaC32H20N8
Molecular Weight516.57 g/mol
Exact Mass516.18
IUPAC Name3,11-bis(6-pyridin-4-yl-3-pyridinyl)-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene
SMILESc1cnc2c(c1)/N=C(/c1ccc(-c3ccncc3)nc1)c1ncccc1/N=C\2c1ccc(-c2ccncc2)nc1
InChIInChI=1S/C32H20N8/c1-3-27-31(35-13-1)29(23-5-7-25(37-19-23)21-9-15-33-16-10-21)40-28-4-2-14-36-32(28)30(39-27)24-6-8-26(38-20-24)22-11-17-34-18-12-22/h1-20H/b31-29+,32-30+,39-27-,39-30-,40-28-,40-29-
InChIKeyMNBMFYVDCDFMIF-VBNSXUIPSA-N
XLogP6.04
TPSA102.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,11-bis(6-pyridin-4-yl-3-pyridinyl)-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene with MolForge

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Related Compounds

3,15-bis(6-pyridin-3-yl-3-pyridinyl)-2,14-diazapentacyclo[14.8.0.04,13.06,11.018,23]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
CID 118564650
5-methyl-2-(4-methylphenyl)pyridine;5-methyl-2-pyridin-4-ylpyridine
CID 159579778
2-pyridin-4-ylpyridine;dihydrochloride
CID 173206035
2,3-diphenyl-5-(5-phenyl-2-pyridinyl)-6-(4-pyridin-4-ylphenyl)pyrazine
CID 156509384
2-pyridin-3-yl-5-[5-[5-(5-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]pyridine
CID 101019648
2,4-diphenyl-6-[3-[4-(6-pyridin-4-yl-3-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 134380937
2-pyridin-2-yl-5-(5-pyridin-3-yl-2-pyridinyl)pyridine
CID 100956208
5-methoxy-2-pyridin-4-ylpyridine
CID 46315979
(6-pyridin-2-yl-3-pyridinyl)-bis(6-pyridin-3-yl-3-pyridinyl)-(6-pyridin-4-yl-3-pyridinyl)silane
CID 71124274
2-methyl-5-[(6-pyridin-4-yl-3-pyridinyl)methyl]pyridine
CID 139319025
2-[3,5-bis(4-phenylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(5-phenyl-2-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(3-pyridin-2-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3,5-bis(3-pyridin-4-ylphenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158691631
2-methyl-5-(6-pyridin-4-yl-3-pyridinyl)thiophen-3-ol
CID 91276882

Frequently Asked Questions

What is the IUPAC name of 3,11-bis(6-pyridin-4-yl-3-pyridinyl)-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene?
The IUPAC name of 3,11-bis(6-pyridin-4-yl-3-pyridinyl)-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene (CID 118564710) is 3,11-bis(6-pyridin-4-yl-3-pyridinyl)-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene.
What is the SMILES notation for 3,11-bis(6-pyridin-4-yl-3-pyridinyl)-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene?
The canonical SMILES for 3,11-bis(6-pyridin-4-yl-3-pyridinyl)-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene is c1cnc2c(c1)/N=C(/c1ccc(-c3ccncc3)nc1)c1ncccc1/N=C\2c1ccc(-c2ccncc2)nc1.
What is the InChIKey of 3,11-bis(6-pyridin-4-yl-3-pyridinyl)-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene?
The InChIKey is MNBMFYVDCDFMIF-VBNSXUIPSA-N. The full InChI is InChI=1S/C32H20N8/c1-3-27-31(35-13-1)29(23-5-7-25(37-19-23)21-9-15-33-16-10-21)40-28-4-2-14-36-32(28)30(39-27)24-6-8-26(38-20-24)22-11-17-34-18-12-22/h1-20H/b31-29+,32-30+,39-27-,39-30-,40-28-,40-29-.
What are the key properties of 3,11-bis(6-pyridin-4-yl-3-pyridinyl)-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene?
3,11-bis(6-pyridin-4-yl-3-pyridinyl)-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene has a molecular weight of 516.57 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis(6-pyridin-4-yl-3-pyridinyl)-2,5,10,13-tetrazatricyclo[10.4.0.04,9]hexadeca-1(12),2,4(9),5,7,10,13,15-octaene is sourced from PubChem (CID 118564710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).