6,12-dipyridin-3-yl-8,10-dioxa-26,29-diazoniaoctacyclo[15.8.4.02,7.09,26.09,29.011,16.020,28.023,27]nonacosa-1(26),2,4,6,11,13,15,17(29),18,20(28),21,23(27),24-tridecaene

C35H20N4O2+2 — CID 59271127

IUPAC6,12-dipyridin-3-yl-8,10-dioxa-26,29-diazoniaoctacyclo[15.8.4.02,7.09,26.09,29.011,16.020,28.023,27]nonacosa-1(26),2,4,6,11,13,15,17(29),18,20(28),21,23(27),24-tridecaene
SMILESc1cncc(-c2cccc3c2OC24Oc5c(-c6cccnc6)cccc5-c5ccc6ccc7ccc-3[n+]2c7c6[n+]54)c1
InChIInChI=1S/C35H20N4O2/c1-7-25(23-5-3-17-36-19-23)33-27(9-1)29-15-13-21-11-12-22-14-16-30-28-10-2-8-26(24-6-4-18-37-20-24)34(28)41-35(40-33)38(29)31(21)32(22)39(30)35/h1-20H/q+2
InChIKeyGCIVCVBXJSGMJF-UHFFFAOYSA-N
MW528.57 g/mol
LogP6.24
Rot. Bonds2

About 6,12-dipyridin-3-yl-8,10-dioxa-26,29-diazoniaoctacyclo[15.8.4.02,7.09,26.09,29.011,16.020,28.023,27]nonacosa-1(26),2,4,6,11,13,15,17(29),18,20(28),21,23(27),24-tridecaene

6,12-dipyridin-3-yl-8,10-dioxa-26,29-diazoniaoctacyclo[15.8.4.02,7.09,26.09,29.011,16.020,28.023,27]nonacosa-1(26),2,4,6,11,13,15,17(29),18,20(28),21,23(27),24-tridecaene (PubChem CID 59271127) has the molecular formula C35H20N4O2+2 and a molecular weight of 528.57 g/mol. Its IUPAC name is 6,12-dipyridin-3-yl-8,10-dioxa-26,29-diazoniaoctacyclo[15.8.4.02,7.09,26.09,29.011,16.020,28.023,27]nonacosa-1(26),2,4,6,11,13,15,17(29),18,20(28),21,23(27),24-tridecaene.

Molecular Properties

Compound Name6,12-dipyridin-3-yl-8,10-dioxa-26,29-diazoniaoctacyclo[15.8.4.02,7.09,26.09,29.011,16.020,28.023,27]nonacosa-1(26),2,4,6,11,13,15,17(29),18,20(28),21,23(27),24-tridecaene
PubChem CID59271127
Molecular FormulaC35H20N4O2+2
Molecular Weight528.57 g/mol
Exact Mass528.16
IUPAC Name6,12-dipyridin-3-yl-8,10-dioxa-26,29-diazoniaoctacyclo[15.8.4.02,7.09,26.09,29.011,16.020,28.023,27]nonacosa-1(26),2,4,6,11,13,15,17(29),18,20(28),21,23(27),24-tridecaene
SMILESc1cncc(-c2cccc3c2OC24Oc5c(-c6cccnc6)cccc5-c5ccc6ccc7ccc-3[n+]2c7c6[n+]54)c1
InChIInChI=1S/C35H20N4O2/c1-7-25(23-5-3-17-36-19-23)33-27(9-1)29-15-13-21-11-12-22-14-16-30-28-10-2-8-26(24-6-4-18-37-20-24)34(28)41-35(40-33)38(29)31(21)32(22)39(30)35/h1-20H/q+2
InChIKeyGCIVCVBXJSGMJF-UHFFFAOYSA-N
XLogP6.24
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6,12-dipyridin-3-yl-8,10-dioxa-26,29-diazoniaoctacyclo[15.8.4.02,7.09,26.09,29.011,16.020,28.023,27]nonacosa-1(26),2,4,6,11,13,15,17(29),18,20(28),21,23(27),24-tridecaene with MolForge

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Related Compounds

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3-(2-methylphenyl)pyridine
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Frequently Asked Questions

What is the IUPAC name of 6,12-dipyridin-3-yl-8,10-dioxa-26,29-diazoniaoctacyclo[15.8.4.02,7.09,26.09,29.011,16.020,28.023,27]nonacosa-1(26),2,4,6,11,13,15,17(29),18,20(28),21,23(27),24-tridecaene?
The IUPAC name of 6,12-dipyridin-3-yl-8,10-dioxa-26,29-diazoniaoctacyclo[15.8.4.02,7.09,26.09,29.011,16.020,28.023,27]nonacosa-1(26),2,4,6,11,13,15,17(29),18,20(28),21,23(27),24-tridecaene (CID 59271127) is 6,12-dipyridin-3-yl-8,10-dioxa-26,29-diazoniaoctacyclo[15.8.4.02,7.09,26.09,29.011,16.020,28.023,27]nonacosa-1(26),2,4,6,11,13,15,17(29),18,20(28),21,23(27),24-tridecaene.
What is the SMILES notation for 6,12-dipyridin-3-yl-8,10-dioxa-26,29-diazoniaoctacyclo[15.8.4.02,7.09,26.09,29.011,16.020,28.023,27]nonacosa-1(26),2,4,6,11,13,15,17(29),18,20(28),21,23(27),24-tridecaene?
The canonical SMILES for 6,12-dipyridin-3-yl-8,10-dioxa-26,29-diazoniaoctacyclo[15.8.4.02,7.09,26.09,29.011,16.020,28.023,27]nonacosa-1(26),2,4,6,11,13,15,17(29),18,20(28),21,23(27),24-tridecaene is c1cncc(-c2cccc3c2OC24Oc5c(-c6cccnc6)cccc5-c5ccc6ccc7ccc-3[n+]2c7c6[n+]54)c1.
What is the InChIKey of 6,12-dipyridin-3-yl-8,10-dioxa-26,29-diazoniaoctacyclo[15.8.4.02,7.09,26.09,29.011,16.020,28.023,27]nonacosa-1(26),2,4,6,11,13,15,17(29),18,20(28),21,23(27),24-tridecaene?
The InChIKey is GCIVCVBXJSGMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N4O2/c1-7-25(23-5-3-17-36-19-23)33-27(9-1)29-15-13-21-11-12-22-14-16-30-28-10-2-8-26(24-6-4-18-37-20-24)34(28)41-35(40-33)38(29)31(21)32(22)39(30)35/h1-20H/q+2.
What are the key properties of 6,12-dipyridin-3-yl-8,10-dioxa-26,29-diazoniaoctacyclo[15.8.4.02,7.09,26.09,29.011,16.020,28.023,27]nonacosa-1(26),2,4,6,11,13,15,17(29),18,20(28),21,23(27),24-tridecaene?
6,12-dipyridin-3-yl-8,10-dioxa-26,29-diazoniaoctacyclo[15.8.4.02,7.09,26.09,29.011,16.020,28.023,27]nonacosa-1(26),2,4,6,11,13,15,17(29),18,20(28),21,23(27),24-tridecaene has a molecular weight of 528.57 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-dipyridin-3-yl-8,10-dioxa-26,29-diazoniaoctacyclo[15.8.4.02,7.09,26.09,29.011,16.020,28.023,27]nonacosa-1(26),2,4,6,11,13,15,17(29),18,20(28),21,23(27),24-tridecaene is sourced from PubChem (CID 59271127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).