4,14-dimethyl-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

C37H24N4O2+2 — CID 59271136

IUPAC4,14-dimethyl-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
SMILESCc1cc(-c2cccnc2)c2c(c1)-c1ccc3ccc4ccc5[n+]6c4c3[n+]1C6(O2)Oc1c(-c2cccnc2)cc(C)cc1-5
InChIInChI=1S/C37H24N4O2/c1-21-15-27(25-5-3-13-38-19-25)35-29(17-21)31-11-9-23-7-8-24-10-12-32-30-18-22(2)16-28(26-6-4-14-39-20-26)36(30)43-37(42-35)40(31)33(23)34(24)41(32)37/h3-20H,1-2H3/q+2
InChIKeyZXZHUNQNUVMLTP-UHFFFAOYSA-N
MW556.63 g/mol
LogP6.86
Rot. Bonds2

About 4,14-dimethyl-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

4,14-dimethyl-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 59271136) has the molecular formula C37H24N4O2+2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 4,14-dimethyl-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 Name4,14-dimethyl-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 CID59271136
Molecular FormulaC37H24N4O2+2
Molecular Weight556.63 g/mol
Exact Mass556.19
IUPAC Name4,14-dimethyl-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
SMILESCc1cc(-c2cccnc2)c2c(c1)-c1ccc3ccc4ccc5[n+]6c4c3[n+]1C6(O2)Oc1c(-c2cccnc2)cc(C)cc1-5
InChIInChI=1S/C37H24N4O2/c1-21-15-27(25-5-3-13-38-19-25)35-29(17-21)31-11-9-23-7-8-24-10-12-32-30-18-22(2)16-28(26-6-4-14-39-20-26)36(30)43-37(42-35)40(31)33(23)34(24)41(32)37/h3-20H,1-2H3/q+2
InChIKeyZXZHUNQNUVMLTP-UHFFFAOYSA-N
XLogP6.86
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 56.86
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 4,14-dimethyl-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

10,16-Bis(prop-2-enyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene
CID 102389474
10,16-Dibenzyl-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene
CID 102389475
10,16-Bis(pyridin-2-ylmethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene
CID 102389476
10,16-Bis(1-phenylethyl)-18-oxa-5,8,10,16-tetrazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene
CID 102389477
ZINC;2-[9-(2-oxidophenyl)-1,10-phenanthrolin-2-yl]phenolate;pyridine
CID 139167672
2,9-Bis(5-tert-butyl-2-methoxy-3-pyridin-2-ylphenyl)-1,10-phenanthroline
CID 15448097
4',5-Dimethylspiro[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]
CID 22968691
4',11-Dimethylspiro[9-oxa-7-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12,14,16-octaene-8,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]
CID 22968692
4,4'-Dimethyl-2'-phenyl-6,6'-spirobi[pyrido[1,2-c][1,3]benzoxazin-7-ium]
CID 22968693
2,2'-Spirobi[3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene]
CID 23386732
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 57952172
30,31-Dioxa-2,29-diazonianonacyclo[24.3.1.11,5.02,15.03,12.04,9.016,29.019,28.022,27]hentriaconta-2(15),3(12),4(9),5,7,10,13,16(29),17,19(28),20,22(27),23,25-tetradecaene
CID 57952175

Frequently Asked Questions

What is the IUPAC name of 4,14-dimethyl-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 4,14-dimethyl-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 59271136) is 4,14-dimethyl-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 4,14-dimethyl-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 4,14-dimethyl-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 Cc1cc(-c2cccnc2)c2c(c1)-c1ccc3ccc4ccc5[n+]6c4c3[n+]1C6(O2)Oc1c(-c2cccnc2)cc(C)cc1-5.
What is the InChIKey of 4,14-dimethyl-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 ZXZHUNQNUVMLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N4O2/c1-21-15-27(25-5-3-13-38-19-25)35-29(17-21)31-11-9-23-7-8-24-10-12-32-30-18-22(2)16-28(26-6-4-14-39-20-26)36(30)43-37(42-35)40(31)33(23)34(24)41(32)37/h3-20H,1-2H3/q+2.
What are the key properties of 4,14-dimethyl-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?
4,14-dimethyl-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 556.63 g/mol, XLogP of 6.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14-dimethyl-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 59271136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).