(1S)-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene;(1R)-17,20-diphenyl-2,18-dioxa-17,20-diazoniapentacyclo[9.6.2.11,9.03,8.015,19]icosa-3,5,7,9(20),11(19),12,14,16-octaene;2,14-diphenyl-15,20-dioxa-2,14-diazoniapentacyclo[7.5.3.31,7.012,16.04,19]icosa-2,4(19),5,7(18),9(17),10,12(16),13-octaene;19,20-diphenyl-2,18-dioxa-19,20-diazoniapentacyclo[9.7.1.11,9.03,8.012,17]icosa-3,5,7,9(20),11(19),12,14,16-octaene;bis(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene);3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl)silane

C173H132N12O12Si+12 — CID 159421366

IUPAC(1S)-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene;(1R)-17,20-diphenyl-2,18-dioxa-17,20-diazoniapentacyclo[9.6.2.11,9.03,8.015,19]icosa-3,5,7,9(20),11(19),12,14,16-octaene;2,14-diphenyl-15,20-dioxa-2,14-diazoniapentacyclo[7.5.3.31,7.012,16.04,19]icosa-2,4(19),5,7(18),9(17),10,12(16),13-octaene;19,20-diphenyl-2,18-dioxa-19,20-diazoniapentacyclo[9.7.1.11,9.03,8.012,17]icosa-3,5,7,9(20),11(19),12,14,16-octaene;bis(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene);3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl)silane
SMILESC1=[N+](c2ccccc2)C23Oc4cc(ccc41)Cc1ccc(c(c1)O2)C=[N+]3c1ccccc1.C1=[N+](c2ccccc2)[C@@]23Oc4cc(ccc41)CC(=[N+]2c1ccccc1)c1ccccc1O3.C1=[N+](c2ccccc2)[C@]23Oc4ccccc4C(=[N+]2c2ccccc2)Cc2cccc1c2O3.C[Si](C)(C)c1ccc2ccc3cccc4c3c2[n+]1CO4.Cc1ccc2ccc3cccc4c3c2[n+]1CO4.Cc1ccc2ccc3cccc4c3c2[n+]1CO4.c1cc2c3c(c1)ccc1ccc[n+](c13)CO2.c1ccc([N+]2=C3CC4=[N+](c5ccccc5)C2(Oc2ccccc23)Oc2ccccc24)cc1
InChIInChI=1S/4C28H20N2O2.C17H18NOSi.2C15H12NO.C14H10NO/c1-3-11-20(12-4-1)29-24-19-25-23-16-8-10-18-27(23)32-28(29,30(25)21-13-5-2-6-14-21)31-26-17-9-7-15-22(24)26;1-3-12-22(13-4-1)29-19-21-11-9-10-20-18-25-24-16-7-8-17-26(24)31-28(29,32-27(20)21)30(25)23-14-5-2-6-15-23;1-3-9-22(10-4-1)29-19-21-16-15-20-17-25-24-13-7-8-14-26(24)31-28(29,32-27(21)18-20)30(25)23-11-5-2-6-12-23;1-3-7-24(8-4-1)29-18-22-13-11-20-15-21-12-14-23-19-30(25-9-5-2-6-10-25)28(29,31-26(22)16-20)32-27(23)17-21;1-20(2,3)15-10-9-13-8-7-12-5-4-6-14-16(12)17(13)18(15)11-19-14;2*1-10-5-6-12-8-7-11-3-2-4-13-14(11)15(12)16(10)9-17-13;1-3-10-6-7-11-4-2-8-15-9-16-12(5-1)13(10)14(11)15/h1-18H,19H2;1-17,19H,18H2;1-16,18-19H,17H2;1-14,16-19H,15H2;4-10H,11H2,1-3H3;2*2-8H,9H2,1H3;1-8H,9H2/q4*+2;4*+1/t;2*28-;;;;;/m.11...../s1
InChIKeyZUMPMUHHIAHQHF-ZUIDYILSSA-N
MW2599.12 g/mol
LogP32.82
Rot. Bonds9

About (1S)-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene;(1R)-17,20-diphenyl-2,18-dioxa-17,20-diazoniapentacyclo[9.6.2.11,9.03,8.015,19]icosa-3,5,7,9(20),11(19),12,14,16-octaene;2,14-diphenyl-15,20-dioxa-2,14-diazoniapentacyclo[7.5.3.31,7.012,16.04,19]icosa-2,4(19),5,7(18),9(17),10,12(16),13-octaene;19,20-diphenyl-2,18-dioxa-19,20-diazoniapentacyclo[9.7.1.11,9.03,8.012,17]icosa-3,5,7,9(20),11(19),12,14,16-octaene;bis(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene);3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl)silane

(1S)-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene;(1R)-17,20-diphenyl-2,18-dioxa-17,20-diazoniapentacyclo[9.6.2.11,9.03,8.015,19]icosa-3,5,7,9(20),11(19),12,14,16-octaene;2,14-diphenyl-15,20-dioxa-2,14-diazoniapentacyclo[7.5.3.31,7.012,16.04,19]icosa-2,4(19),5,7(18),9(17),10,12(16),13-octaene;19,20-diphenyl-2,18-dioxa-19,20-diazoniapentacyclo[9.7.1.11,9.03,8.012,17]icosa-3,5,7,9(20),11(19),12,14,16-octaene;bis(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene);3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl)silane (PubChem CID 159421366) has the molecular formula C173H132N12O12Si+12 and a molecular weight of 2599.12 g/mol. Its IUPAC name is (1S)-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene;(1R)-17,20-diphenyl-2,18-dioxa-17,20-diazoniapentacyclo[9.6.2.11,9.03,8.015,19]icosa-3,5,7,9(20),11(19),12,14,16-octaene;2,14-diphenyl-15,20-dioxa-2,14-diazoniapentacyclo[7.5.3.31,7.012,16.04,19]icosa-2,4(19),5,7(18),9(17),10,12(16),13-octaene;19,20-diphenyl-2,18-dioxa-19,20-diazoniapentacyclo[9.7.1.11,9.03,8.012,17]icosa-3,5,7,9(20),11(19),12,14,16-octaene;bis(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene);3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl)silane.

Molecular Properties

Compound Name(1S)-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene;(1R)-17,20-diphenyl-2,18-dioxa-17,20-diazoniapentacyclo[9.6.2.11,9.03,8.015,19]icosa-3,5,7,9(20),11(19),12,14,16-octaene;2,14-diphenyl-15,20-dioxa-2,14-diazoniapentacyclo[7.5.3.31,7.012,16.04,19]icosa-2,4(19),5,7(18),9(17),10,12(16),13-octaene;19,20-diphenyl-2,18-dioxa-19,20-diazoniapentacyclo[9.7.1.11,9.03,8.012,17]icosa-3,5,7,9(20),11(19),12,14,16-octaene;bis(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene);3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl)silane
PubChem CID159421366
Molecular FormulaC173H132N12O12Si+12
Molecular Weight2599.12 g/mol
Exact Mass2596.98
IUPAC Name(1S)-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene;(1R)-17,20-diphenyl-2,18-dioxa-17,20-diazoniapentacyclo[9.6.2.11,9.03,8.015,19]icosa-3,5,7,9(20),11(19),12,14,16-octaene;2,14-diphenyl-15,20-dioxa-2,14-diazoniapentacyclo[7.5.3.31,7.012,16.04,19]icosa-2,4(19),5,7(18),9(17),10,12(16),13-octaene;19,20-diphenyl-2,18-dioxa-19,20-diazoniapentacyclo[9.7.1.11,9.03,8.012,17]icosa-3,5,7,9(20),11(19),12,14,16-octaene;bis(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene);3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl)silane
SMILESC1=[N+](c2ccccc2)C23Oc4cc(ccc41)Cc1ccc(c(c1)O2)C=[N+]3c1ccccc1.C1=[N+](c2ccccc2)[C@@]23Oc4cc(ccc41)CC(=[N+]2c1ccccc1)c1ccccc1O3.C1=[N+](c2ccccc2)[C@]23Oc4ccccc4C(=[N+]2c2ccccc2)Cc2cccc1c2O3.C[Si](C)(C)c1ccc2ccc3cccc4c3c2[n+]1CO4.Cc1ccc2ccc3cccc4c3c2[n+]1CO4.Cc1ccc2ccc3cccc4c3c2[n+]1CO4.c1cc2c3c(c1)ccc1ccc[n+](c13)CO2.c1ccc([N+]2=C3CC4=[N+](c5ccccc5)C2(Oc2ccccc23)Oc2ccccc24)cc1
InChIInChI=1S/4C28H20N2O2.C17H18NOSi.2C15H12NO.C14H10NO/c1-3-11-20(12-4-1)29-24-19-25-23-16-8-10-18-27(23)32-28(29,30(25)21-13-5-2-6-14-21)31-26-17-9-7-15-22(24)26;1-3-12-22(13-4-1)29-19-21-11-9-10-20-18-25-24-16-7-8-17-26(24)31-28(29,32-27(20)21)30(25)23-14-5-2-6-15-23;1-3-9-22(10-4-1)29-19-21-16-15-20-17-25-24-13-7-8-14-26(24)31-28(29,32-27(21)18-20)30(25)23-11-5-2-6-12-23;1-3-7-24(8-4-1)29-18-22-13-11-20-15-21-12-14-23-19-30(25-9-5-2-6-10-25)28(29,31-26(22)16-20)32-27(23)17-21;1-20(2,3)15-10-9-13-8-7-12-5-4-6-14-16(12)17(13)18(15)11-19-14;2*1-10-5-6-12-8-7-11-3-2-4-13-14(11)15(12)16(10)9-17-13;1-3-10-6-7-11-4-2-8-15-9-16-12(5-1)13(10)14(11)15/h1-18H,19H2;1-17,19H,18H2;1-16,18-19H,17H2;1-14,16-19H,15H2;4-10H,11H2,1-3H3;2*2-8H,9H2,1H3;1-8H,9H2/q4*+2;4*+1/t;2*28-;;;;;/m.11...../s1
InChIKeyZUMPMUHHIAHQHF-ZUIDYILSSA-N
XLogP32.82
TPSA150.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002599.12
LogP ≤ 532.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S)-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene;(1R)-17,20-diphenyl-2,18-dioxa-17,20-diazoniapentacyclo[9.6.2.11,9.03,8.015,19]icosa-3,5,7,9(20),11(19),12,14,16-octaene;2,14-diphenyl-15,20-dioxa-2,14-diazoniapentacyclo[7.5.3.31,7.012,16.04,19]icosa-2,4(19),5,7(18),9(17),10,12(16),13-octaene;19,20-diphenyl-2,18-dioxa-19,20-diazoniapentacyclo[9.7.1.11,9.03,8.012,17]icosa-3,5,7,9(20),11(19),12,14,16-octaene;bis(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene);3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl)silane with MolForge

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Related Compounds

(1S)-9,9-dimethyl-15,20-diphenyl-2,16-dioxa-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3,5,7,10(18),11,13(17),14,19-octaene;9,9-dimethyl-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[8.6.2.21,4.03,8.014,18]icosa-3,5,7,10,12,14(18),15,19-octaene
CID 91041449
2,13-diphenyl-14,19-dioxa-2,13-diazoniapentacyclo[6.5.3.31,7.011,15.04,18]nonadeca-2,4(18),5,7(17),8(16),9,11(15),12-octaene
CID 22968631
10,12-dioxa-2,20-diazoniaheptacyclo[19.7.1.02,11.04,9.011,20.013,18.025,29]nonacosa-1(28),2,4,6,8,13,15,17,19,21,23,25(29),26-tridecaene
CID 23392780
(1S)-15,20-diphenyl-2,16-dioxa-14,19-diaza-15,20-diazoniapentacyclo[8.5.3.21,4.03,8.013,17]icosa-3(8),4,6,10(18),11,13(17),14,19-octaene
CID 59895352
8-chloro-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4,8-dimethyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;6-methyl-9-oxa-7-azoniatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2,4,6,11,13,15,17-octaene;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;trimethyl(6H-pyrido[1,2-c][1,3]benzoxazin-7-ium-8-yl)silane;trimethyl-(4-trimethylsilyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium-8-yl)silane
CID 91152781
14-methyl-5-(1-methylcyclohexyl)-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
CID 22968677
trimethyl-[(3E)-3-(1-phenylethylidene)-1,3-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl]silane
CID 59895351
(2S)-4',8-dimethyl-3-phenylspiro[1,3-benzoxazin-3-ium-2,6'-pyrido[1,2-c][1,3]benzoxazin-7-ium]
CID 59909163
5-methylsulfanyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene
CID 22968814
(1R)-4-methyl-23-phenyl-2,24-dioxa-9,22-diaza-10,23-diazoniahexacyclo[15.6.2.111,15.01,10.03,8.021,25]hexacosa-3,5,7,9,11,13,15(26),17(25),18,20,22-undecaene
CID 59895363
(2S)-spiro[3-oxa-1-azonia-2-boranuidatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene-2,7'-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
CID 139073984
9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene
CID 59795578

Frequently Asked Questions

What is the IUPAC name of (1S)-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene;(1R)-17,20-diphenyl-2,18-dioxa-17,20-diazoniapentacyclo[9.6.2.11,9.03,8.015,19]icosa-3,5,7,9(20),11(19),12,14,16-octaene;2,14-diphenyl-15,20-dioxa-2,14-diazoniapentacyclo[7.5.3.31,7.012,16.04,19]icosa-2,4(19),5,7(18),9(17),10,12(16),13-octaene;19,20-diphenyl-2,18-dioxa-19,20-diazoniapentacyclo[9.7.1.11,9.03,8.012,17]icosa-3,5,7,9(20),11(19),12,14,16-octaene;bis(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene);3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl)silane?
The IUPAC name of (1S)-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene;(1R)-17,20-diphenyl-2,18-dioxa-17,20-diazoniapentacyclo[9.6.2.11,9.03,8.015,19]icosa-3,5,7,9(20),11(19),12,14,16-octaene;2,14-diphenyl-15,20-dioxa-2,14-diazoniapentacyclo[7.5.3.31,7.012,16.04,19]icosa-2,4(19),5,7(18),9(17),10,12(16),13-octaene;19,20-diphenyl-2,18-dioxa-19,20-diazoniapentacyclo[9.7.1.11,9.03,8.012,17]icosa-3,5,7,9(20),11(19),12,14,16-octaene;bis(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene);3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl)silane (CID 159421366) is (1S)-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene;(1R)-17,20-diphenyl-2,18-dioxa-17,20-diazoniapentacyclo[9.6.2.11,9.03,8.015,19]icosa-3,5,7,9(20),11(19),12,14,16-octaene;2,14-diphenyl-15,20-dioxa-2,14-diazoniapentacyclo[7.5.3.31,7.012,16.04,19]icosa-2,4(19),5,7(18),9(17),10,12(16),13-octaene;19,20-diphenyl-2,18-dioxa-19,20-diazoniapentacyclo[9.7.1.11,9.03,8.012,17]icosa-3,5,7,9(20),11(19),12,14,16-octaene;bis(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene);3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl)silane.
What is the SMILES notation for (1S)-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene;(1R)-17,20-diphenyl-2,18-dioxa-17,20-diazoniapentacyclo[9.6.2.11,9.03,8.015,19]icosa-3,5,7,9(20),11(19),12,14,16-octaene;2,14-diphenyl-15,20-dioxa-2,14-diazoniapentacyclo[7.5.3.31,7.012,16.04,19]icosa-2,4(19),5,7(18),9(17),10,12(16),13-octaene;19,20-diphenyl-2,18-dioxa-19,20-diazoniapentacyclo[9.7.1.11,9.03,8.012,17]icosa-3,5,7,9(20),11(19),12,14,16-octaene;bis(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene);3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl)silane?
The canonical SMILES for (1S)-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene;(1R)-17,20-diphenyl-2,18-dioxa-17,20-diazoniapentacyclo[9.6.2.11,9.03,8.015,19]icosa-3,5,7,9(20),11(19),12,14,16-octaene;2,14-diphenyl-15,20-dioxa-2,14-diazoniapentacyclo[7.5.3.31,7.012,16.04,19]icosa-2,4(19),5,7(18),9(17),10,12(16),13-octaene;19,20-diphenyl-2,18-dioxa-19,20-diazoniapentacyclo[9.7.1.11,9.03,8.012,17]icosa-3,5,7,9(20),11(19),12,14,16-octaene;bis(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene);3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl)silane is C1=[N+](c2ccccc2)C23Oc4cc(ccc41)Cc1ccc(c(c1)O2)C=[N+]3c1ccccc1.C1=[N+](c2ccccc2)[C@@]23Oc4cc(ccc41)CC(=[N+]2c1ccccc1)c1ccccc1O3.C1=[N+](c2ccccc2)[C@]23Oc4ccccc4C(=[N+]2c2ccccc2)Cc2cccc1c2O3.C[Si](C)(C)c1ccc2ccc3cccc4c3c2[n+]1CO4.Cc1ccc2ccc3cccc4c3c2[n+]1CO4.Cc1ccc2ccc3cccc4c3c2[n+]1CO4.c1cc2c3c(c1)ccc1ccc[n+](c13)CO2.c1ccc([N+]2=C3CC4=[N+](c5ccccc5)C2(Oc2ccccc23)Oc2ccccc24)cc1.
What is the InChIKey of (1S)-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene;(1R)-17,20-diphenyl-2,18-dioxa-17,20-diazoniapentacyclo[9.6.2.11,9.03,8.015,19]icosa-3,5,7,9(20),11(19),12,14,16-octaene;2,14-diphenyl-15,20-dioxa-2,14-diazoniapentacyclo[7.5.3.31,7.012,16.04,19]icosa-2,4(19),5,7(18),9(17),10,12(16),13-octaene;19,20-diphenyl-2,18-dioxa-19,20-diazoniapentacyclo[9.7.1.11,9.03,8.012,17]icosa-3,5,7,9(20),11(19),12,14,16-octaene;bis(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene);3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl)silane?
The InChIKey is ZUMPMUHHIAHQHF-ZUIDYILSSA-N. The full InChI is InChI=1S/4C28H20N2O2.C17H18NOSi.2C15H12NO.C14H10NO/c1-3-11-20(12-4-1)29-24-19-25-23-16-8-10-18-27(23)32-28(29,30(25)21-13-5-2-6-14-21)31-26-17-9-7-15-22(24)26;1-3-12-22(13-4-1)29-19-21-11-9-10-20-18-25-24-16-7-8-17-26(24)31-28(29,32-27(20)21)30(25)23-14-5-2-6-15-23;1-3-9-22(10-4-1)29-19-21-16-15-20-17-25-24-13-7-8-14-26(24)31-28(29,32-27(21)18-20)30(25)23-11-5-2-6-12-23;1-3-7-24(8-4-1)29-18-22-13-11-20-15-21-12-14-23-19-30(25-9-5-2-6-10-25)28(29,31-26(22)16-20)32-27(23)17-21;1-20(2,3)15-10-9-13-8-7-12-5-4-6-14-16(12)17(13)18(15)11-19-14;2*1-10-5-6-12-8-7-11-3-2-4-13-14(11)15(12)16(10)9-17-13;1-3-10-6-7-11-4-2-8-15-9-16-12(5-1)13(10)14(11)15/h1-18H,19H2;1-17,19H,18H2;1-16,18-19H,17H2;1-14,16-19H,15H2;4-10H,11H2,1-3H3;2*2-8H,9H2,1H3;1-8H,9H2/q4*+2;4*+1/t;2*28-;;;;;/m.11...../s1.
What are the key properties of (1S)-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene;(1R)-17,20-diphenyl-2,18-dioxa-17,20-diazoniapentacyclo[9.6.2.11,9.03,8.015,19]icosa-3,5,7,9(20),11(19),12,14,16-octaene;2,14-diphenyl-15,20-dioxa-2,14-diazoniapentacyclo[7.5.3.31,7.012,16.04,19]icosa-2,4(19),5,7(18),9(17),10,12(16),13-octaene;19,20-diphenyl-2,18-dioxa-19,20-diazoniapentacyclo[9.7.1.11,9.03,8.012,17]icosa-3,5,7,9(20),11(19),12,14,16-octaene;bis(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene);3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl)silane?
(1S)-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene;(1R)-17,20-diphenyl-2,18-dioxa-17,20-diazoniapentacyclo[9.6.2.11,9.03,8.015,19]icosa-3,5,7,9(20),11(19),12,14,16-octaene;2,14-diphenyl-15,20-dioxa-2,14-diazoniapentacyclo[7.5.3.31,7.012,16.04,19]icosa-2,4(19),5,7(18),9(17),10,12(16),13-octaene;19,20-diphenyl-2,18-dioxa-19,20-diazoniapentacyclo[9.7.1.11,9.03,8.012,17]icosa-3,5,7,9(20),11(19),12,14,16-octaene;bis(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene);3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl)silane has a molecular weight of 2599.12 g/mol, XLogP of 32.82, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-16,20-diphenyl-2,17-dioxa-16,20-diazoniapentacyclo[9.5.3.11,9.03,8.014,18]icosa-3,5,7,9(20),11(19),12,14(18),15-octaene;(1R)-17,20-diphenyl-2,18-dioxa-17,20-diazoniapentacyclo[9.6.2.11,9.03,8.015,19]icosa-3,5,7,9(20),11(19),12,14,16-octaene;2,14-diphenyl-15,20-dioxa-2,14-diazoniapentacyclo[7.5.3.31,7.012,16.04,19]icosa-2,4(19),5,7(18),9(17),10,12(16),13-octaene;19,20-diphenyl-2,18-dioxa-19,20-diazoniapentacyclo[9.7.1.11,9.03,8.012,17]icosa-3,5,7,9(20),11(19),12,14,16-octaene;bis(14-methyl-3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene);3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaene;trimethyl(3-oxa-1-azoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),9,11(15),12-heptaen-14-yl)silane is sourced from PubChem (CID 159421366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).