5,23-diphenyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene

C35H20N2O3+2 — CID 158344690

IUPAC5,23-diphenyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene
SMILESc1ccc(-c2cc3[n+]4c(c2)-c2cc(-c5ccccc5)cc5[n+]2C42c4c(cccc4O3)Oc3cccc(c32)O5)cc1
InChIInChI=1S/C35H20N2O3/c1-3-9-21(10-4-1)23-17-25-26-18-24(22-11-5-2-6-12-22)20-32-37(26)35-33-27(38-28-14-8-16-30(40-32)34(28)35)13-7-15-29(33)39-31(19-23)36(25)35/h1-20H/q+2
InChIKeyHGVVSVZPESDBEW-UHFFFAOYSA-N
MW516.56 g/mol
LogP7.19
Rot. Bonds2

About 5,23-diphenyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene

5,23-diphenyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene (PubChem CID 158344690) has the molecular formula C35H20N2O3+2 and a molecular weight of 516.56 g/mol. Its IUPAC name is 5,23-diphenyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene.

Molecular Properties

Compound Name5,23-diphenyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene
PubChem CID158344690
Molecular FormulaC35H20N2O3+2
Molecular Weight516.56 g/mol
Exact Mass516.15
IUPAC Name5,23-diphenyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene
SMILESc1ccc(-c2cc3[n+]4c(c2)-c2cc(-c5ccccc5)cc5[n+]2C42c4c(cccc4O3)Oc3cccc(c32)O5)cc1
InChIInChI=1S/C35H20N2O3/c1-3-9-21(10-4-1)23-17-25-26-18-24(22-11-5-2-6-12-22)20-32-37(26)35-33-27(38-28-14-8-16-30(40-32)34(28)35)13-7-15-29(33)39-31(19-23)36(25)35/h1-20H/q+2
InChIKeyHGVVSVZPESDBEW-UHFFFAOYSA-N
XLogP7.19
TPSA35.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,23-diphenyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene with MolForge

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Related Compounds

5-N,5-N,23-N,23-N-tetramethyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene-5,23-diamine
CID 158569439
25,25-dimethyl-18-phenyl-15-oxa-4,32-diaza-39,41-diazoniadodecacyclo[22.14.2.11,16.02,14.03,11.04,37.05,10.021,39.026,31.032,40.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene
CID 157441757
11,11,17,17-tetramethyl-24-phenyl-27-oxa-4,38-diaza-2,41-diazoniatridecacyclo[20.18.1.14,12.01,6.02,21.03,18.05,10.07,38.026,41.028,40.031,39.032,37.016,42]dotetraconta-2(21),3(18),5(10),6,8,12(42),13,15,19,22(41),23,25,28(40),29,31(39),32,34,36-octadecaene
CID 160620867
12,17-bis(4-phenylphenyl)-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;12,17-diphenyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2(14),3(11),5,7,9,12,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaene;trimethyl-(12-trimethylsilyl-20-oxa-4,31-diaza-2,40-diazoniadodecacyclo[22.13.2.11,15.02,14.03,11.04,36.05,10.021,38.025,30.031,39.032,37.019,40]tetraconta-2,5,7,9,11,13,15(40),16,18,21(38),22,24(39),25,27,29,32(37),33,35-octadecaen-17-yl)silane
CID 159253382
11-phenyl-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140893612
1-(3-phenylphenyl)-3,5-bis[3-(3-phenylphenyl)phenyl]benzene
CID 177124488
ethane;methanamine;2-phenyldibenzo-p-dioxin
CID 144875802
5-[3-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-5-phenylphenyl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 134552129
4,9,14,19,24-pentakis-phenylhexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(26),2(30),3,5,7(29),8,10,12(28),13,15,17,19,21(27),22,24-pentadecaene
CID 177480216
1,3,5-triphenylbenzene
CID 158331433
3,5-dimethyl-4-(4-phenylphenyl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene
CID 177081139
8-(4-phenylphenyl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7,9,11(26),13(25),14,16,19,21,23-undecaene
CID 157269003

Frequently Asked Questions

What is the IUPAC name of 5,23-diphenyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene?
The IUPAC name of 5,23-diphenyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene (CID 158344690) is 5,23-diphenyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene.
What is the SMILES notation for 5,23-diphenyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene?
The canonical SMILES for 5,23-diphenyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene is c1ccc(-c2cc3[n+]4c(c2)-c2cc(-c5ccccc5)cc5[n+]2C42c4c(cccc4O3)Oc3cccc(c32)O5)cc1.
What is the InChIKey of 5,23-diphenyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene?
The InChIKey is HGVVSVZPESDBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N2O3/c1-3-9-21(10-4-1)23-17-25-26-18-24(22-11-5-2-6-12-22)20-32-37(26)35-33-27(38-28-14-8-16-30(40-32)34(28)35)13-7-15-29(33)39-31(19-23)36(25)35/h1-20H/q+2.
What are the key properties of 5,23-diphenyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene?
5,23-diphenyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene has a molecular weight of 516.56 g/mol, XLogP of 7.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,23-diphenyl-8,14,20-trioxa-2,26-diazoniaoctacyclo[13.11.1.11,9.02,7.03,25.019,27.021,26.013,28]octacosa-2,4,6,9,11,13(28),15(27),16,18,21,23,25-dodecaene is sourced from PubChem (CID 158344690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).