19-phenyl-16-oxa-5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene

C31H18N2O+2 — CID 159242397

IUPAC19-phenyl-16-oxa-5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene
SMILESc1ccc(-c2cc3c4c(c2)-c2cccc[n+]2C42c4c(ccc5ccc6ccc[n+]2c6c45)O3)cc1
InChIInChI=1S/C31H18N2O/c1-2-7-19(8-3-1)22-17-23-24-10-4-5-15-32(24)31-28(23)26(18-22)34-25-14-13-20-11-12-21-9-6-16-33(31)30(21)27(20)29(25)31/h1-18H/q+2
InChIKeyLFSIVWKPZHPSGQ-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.93
Rot. Bonds1

About 19-phenyl-16-oxa-5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene

19-phenyl-16-oxa-5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene (PubChem CID 159242397) has the molecular formula C31H18N2O+2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 19-phenyl-16-oxa-5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene.

Molecular Properties

Compound Name19-phenyl-16-oxa-5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene
PubChem CID159242397
Molecular FormulaC31H18N2O+2
Molecular Weight434.50 g/mol
Exact Mass434.14
IUPAC Name19-phenyl-16-oxa-5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene
SMILESc1ccc(-c2cc3c4c(c2)-c2cccc[n+]2C42c4c(ccc5ccc6ccc[n+]2c6c45)O3)cc1
InChIInChI=1S/C31H18N2O/c1-2-7-19(8-3-1)22-17-23-24-10-4-5-15-32(24)31-28(23)26(18-22)34-25-14-13-20-11-12-21-9-6-16-33(31)30(21)27(20)29(25)31/h1-18H/q+2
InChIKeyLFSIVWKPZHPSGQ-UHFFFAOYSA-N
XLogP5.93
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 19-phenyl-16-oxa-5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene with MolForge

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Related Compounds

11,12,13-triphenyl-19-oxa-14-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,9.010,14.024,31.025,30]hentriaconta-2(18),3(15),4(9),5,7,10,12,16,20,22,24(31),25,27,29-tetradecaene
CID 161061642
22-oxa-11-aza-4,33-diazoniaundecacyclo[19.16.0.02,18.03,11.04,37.05,10.012,17.023,36.026,35.029,34.033,37]heptatriaconta-1(21),2(18),3,5,7,9,12,14,16,19,23(36),24,26(35),27,29(34),30,32-heptadecaene
CID 158946789
11-methyl-23-oxa-18-aza-5,34-diazoniadecacyclo[22.10.1.01,5.02,22.03,19.04,9.010,18.012,17.028,35.029,34]pentatriaconta-2(22),3(19),4(9),5,7,10,12,14,16,20,24,26,28(35),29,31,33-hexadecaene
CID 157270092
6,28-diazonianonacyclo[16.12.0.02,6.02,28.03,16.04,13.05,10.021,30.024,29]triaconta-1(18),3(16),4(13),5(10),6,8,11,14,19,21(30),22,24(29),25,27-tetradecaene
CID 158761818
26-oxa-3-aza-10,15-diazoniatetradecacyclo[31.13.1.114,21.138,42.02,31.03,11.04,9.010,14.012,30.013,27.015,20.037,47.025,49.046,48]nonatetraconta-1(47),2(31),4,6,8,10,12(30),13(27),15,17,19,21(49),22,24,28,32,34,36,38,40,42(48),43,45-tricosaene
CID 160534384
16-oxa-1,22-diaza-5,33-diazoniaundecacyclo[19.13.2.14,11.02,20.03,17.04,33.05,10.025,36.028,35.029,34.015,37]heptatriaconta-2(20),3(17),5,7,9,11(37),12,14,18,21,23,25(36),26,28(35),29(34),30,32-heptadecaene
CID 158256434
19-oxa-8,10,13-triaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene
CID 158555779
20-oxa-11-aza-5,31-diazonianonacyclo[19.10.1.01,5.02,19.03,16.04,9.010,15.025,32.026,31]dotriaconta-2(19),3,5,7,9,11,13,15,17,21,23,25(32),26,28,30-pentadecaene;20-oxa-12-aza-5,31-diazonianonacyclo[19.10.1.01,5.02,19.03,16.04,9.010,15.025,32.026,31]dotriaconta-2(19),3,5,7,9,11,13,15,17,21,23,25(32),26,28,30-pentadecaene;20-oxa-11,14-diaza-5,31-diazonianonacyclo[19.10.1.01,5.02,19.03,16.04,9.010,15.025,32.026,31]dotriaconta-2(19),3(16),4(9),5,7,10,12,14,17,21,23,25(32),26,28,30-pentadecaene
CID 160527400
16-oxa-1-aza-5,36-diazoniaundecacyclo[19.16.1.14,11.02,20.03,17.04,36.05,10.025,38.026,31.032,37.015,39]nonatriaconta-2(20),3(17),5,7,9,11(39),12,14,18,21(38),22,24,26,28,30,32(37),33,35-octadecaene
CID 159970919
11-(4-phenylphenyl)-25-oxa-15-thia-8-azahexacyclo[14.7.1.113,17.02,7.09,14.020,24]pentacosa-1(23),2,4,6,9(14),10,12,16,18,20(24),21-undecaene
CID 164714172
14-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene
CID 160884362
20-oxa-15,25-diaza-6,34-diazoniaundecacyclo[19.15.0.02,6.02,34.03,19.04,16.05,10.011,15.024,36.025,29.030,35]hexatriaconta-1(21),3(19),4(16),5(10),6,8,11,13,17,22,24(36),26,28,30(35),31,33-hexadecaene
CID 161172825

Frequently Asked Questions

What is the IUPAC name of 19-phenyl-16-oxa-5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene?
The IUPAC name of 19-phenyl-16-oxa-5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene (CID 159242397) is 19-phenyl-16-oxa-5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene.
What is the SMILES notation for 19-phenyl-16-oxa-5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene?
The canonical SMILES for 19-phenyl-16-oxa-5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene is c1ccc(-c2cc3c4c(c2)-c2cccc[n+]2C42c4c(ccc5ccc6ccc[n+]2c6c45)O3)cc1.
What is the InChIKey of 19-phenyl-16-oxa-5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene?
The InChIKey is LFSIVWKPZHPSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N2O/c1-2-7-19(8-3-1)22-17-23-24-10-4-5-15-32(24)31-28(23)26(18-22)34-25-14-13-20-11-12-21-9-6-16-33(31)30(21)27(20)29(25)31/h1-18H/q+2.
What are the key properties of 19-phenyl-16-oxa-5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene?
19-phenyl-16-oxa-5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene has a molecular weight of 434.50 g/mol, XLogP of 5.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-phenyl-16-oxa-5,27-diazoniaoctacyclo[15.10.1.01,5.02,15.03,12.04,9.021,28.022,27]octacosa-2(15),3(12),4(9),5,7,10,13,17,19,21(28),22,24,26-tridecaene is sourced from PubChem (CID 159242397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).