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

C33H21N3O2+2 — CID 157269003

IUPAC8-(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
SMILESc1ccc(-c2ccc(-c3ccc4c5c3-n3ccc[n+]3C53c5c(cccc5Oc5cccc[n+]53)O4)cc2)cc1
InChIInChI=1S/C33H21N3O2/c1-2-8-22(9-3-1)23-13-15-24(16-14-23)25-17-18-28-31-32(25)35-20-7-21-36(35)33(31)30-26(37-28)10-6-11-27(30)38-29-12-4-5-19-34(29)33/h1-21H/q+2
InChIKeyPRDABGLKRKAIOM-UHFFFAOYSA-N
MW491.55 g/mol
LogP6.21
Rot. Bonds2

About 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

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 (PubChem CID 157269003) has the molecular formula C33H21N3O2+2 and a molecular weight of 491.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID157269003
Molecular FormulaC33H21N3O2+2
Molecular Weight491.55 g/mol
Exact Mass491.16
IUPAC Name8-(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
SMILESc1ccc(-c2ccc(-c3ccc4c5c3-n3ccc[n+]3C53c5c(cccc5Oc5cccc[n+]53)O4)cc2)cc1
InChIInChI=1S/C33H21N3O2/c1-2-8-22(9-3-1)23-13-15-24(16-14-23)25-17-18-28-31-32(25)35-20-7-21-36(35)33(31)30-26(37-28)10-6-11-27(30)38-29-12-4-5-19-34(29)33/h1-21H/q+2
InChIKeyPRDABGLKRKAIOM-UHFFFAOYSA-N
XLogP6.21
TPSA31.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

20-methyl-16-phenyl-19-(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(24),14,16,18(23),19,21-undecaene
CID 158784634
19-oxa-1,13-diaza-7,9-diazoniadecacyclo[18.15.2.18,14.02,7.08,37.09,13.023,36.024,29.030,35.018,38]octatriaconta-2,4,6,9,11,14(38),15,17,20(37),21,23(36),24,26,28,30,32,34-heptadecaene
CID 158851457
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
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
4-(2,6-dimethyl-4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene
CID 158194681
3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene
CID 157284614
19,25-dioxa-4-aza-5,31-diazonianonacyclo[18.11.1.01,5.02,18.03,15.04,8.09,14.024,32.026,31]dotriaconta-2(18),3(15),5,7,9,11,13,16,20(32),21,23,26,28,30-tetradecaene
CID 158109470
9-(4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
CID 157468309
4-(4-phenylphenyl)-23-oxa-6,17-diaza-2,29-diazonianonacyclo[15.12.2.11,18.02,6.07,30.010,31.011,16.024,29.022,32]dotriaconta-2,4,7(30),8,10(31),11,13,15,18(32),19,21,24,26,28-tetradecaene
CID 157497252
12-(3,5-ditert-butylphenyl)-4-(4-phenylphenyl)-18-oxa-6,12-diaza-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 158129021
15-methyl-14,16-diphenyl-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 158083057
11,17-dioxa-1-aza-5,37-diazoniaundecacyclo[20.16.1.14,12.02,21.03,18.04,37.05,10.026,39.027,32.033,38.016,40]tetraconta-2(21),3(18),5,7,9,12,14,16(40),19,22(39),23,25,27,29,31,33(38),34,36-octadecaene
CID 159752561

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc(-c3ccc4c5c3-n3ccc[n+]3C53c5c(cccc5Oc5cccc[n+]53)O4)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is PRDABGLKRKAIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N3O2/c1-2-8-22(9-3-1)23-13-15-24(16-14-23)25-17-18-28-31-32(25)35-20-7-21-36(35)33(31)30-26(37-28)10-6-11-27(30)38-29-12-4-5-19-34(29)33/h1-21H/q+2.
What are the key properties of 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?
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 has a molecular weight of 491.55 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157269003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).