4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene

C43H29N4O+ — CID 159919279

IUPAC4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene
SMILESCC1=C(c2cccc3cc4ccccc4cc23)N(C)C2N1c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3
InChIInChI=1S/C43H29N4O/c1-25-40(30-15-9-13-28-23-26-11-3-4-12-27(26)24-32(28)30)44(2)42-43-38-34(46(25)42)17-10-18-35(38)48-36-21-20-31-29-14-5-6-16-33(29)47(41(31)39(36)43)37-19-7-8-22-45(37)43/h3-24,42H,1-2H3/q+1
InChIKeyJBRREIQPFLVHFA-UHFFFAOYSA-N
MW617.73 g/mol
LogP9.07
Rot. Bonds1

About 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene

4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene (PubChem CID 159919279) has the molecular formula C43H29N4O+ and a molecular weight of 617.73 g/mol. Its IUPAC name is 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene.

Molecular Properties

Compound Name4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene
PubChem CID159919279
Molecular FormulaC43H29N4O+
Molecular Weight617.73 g/mol
Exact Mass617.23
IUPAC Name4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene
SMILESCC1=C(c2cccc3cc4ccccc4cc23)N(C)C2N1c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3
InChIInChI=1S/C43H29N4O/c1-25-40(30-15-9-13-28-23-26-11-3-4-12-27(26)24-32(28)30)44(2)42-43-38-34(46(25)42)17-10-18-35(38)48-36-21-20-31-29-14-5-6-16-33(29)47(41(31)39(36)43)37-19-7-8-22-45(37)43/h3-24,42H,1-2H3/q+1
InChIKeyJBRREIQPFLVHFA-UHFFFAOYSA-N
XLogP9.07
TPSA24.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene with MolForge

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Related Compounds

4-anthracen-1-yl-3,5-dimethyl-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;4-anthracen-1-yl-3,5-dimethyl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;4-anthracen-1-yl-3,5-dimethyl-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;4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene;3,5-dimethyl-4-phenanthren-9-yl-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;3,5-dimethyl-4-phenanthren-9-yl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;3,5-dimethyl-4-phenanthren-9-yl-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;3,5-dimethyl-4-phenanthren-9-yl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene
CID 159919276
3,5-dimethyl-4-phenanthren-9-yl-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;3,5-dimethyl-4-phenanthren-9-yl-12-oxa-6,18-diaza-2,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-2,4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tetradecaene;3,5-dimethyl-4-phenanthren-9-yl-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;3,5-dimethyl-4-phenanthren-9-yl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene
CID 158711416
5-methyl-4-(4-phenylphenyl)-12-oxa-3-thia-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene
CID 157217799
3,5-dimethyl-17-(1-methylpyrido[2,3-b]indol-1-ium-9-yl)-4-naphthalen-1-yl-12-oxa-6-aza-2-azoniapentacyclo[9.7.1.02,6.07,19.013,18]nonadeca-2,4,7(19),8,10,13,15,17-octaene;3,5-dimethyl-4-naphthalen-1-yl-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;3,5-dimethyl-4-naphthalen-1-yl-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;3,5-dimethyl-4-naphthalen-1-yl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene
CID 157371890
19-oxa-8,30-diaza-2,36-diazoniaundecacyclo[21.13.2.215,18.01,17.02,7.08,16.09,14.020,37.024,29.030,38.031,36]tetraconta-2,4,6,9,11,13,15,17,20(37),21,23(38),24,26,28,31,33,35,39-octadecaene
CID 161322502
7-tert-butyl-31-(4-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-30-methyl-16-oxa-3,10,27-triaza-33-azoniadecacyclo[18.13.2.11,11.02,10.04,9.017,34.021,26.027,35.028,33.015,36]hexatriaconta-4(9),5,7,11(36),12,14,17(34),18,20(35),21,23,25,28(33),29,31-pentadecaene
CID 164726826
38-methyl-25-oxa-8,31,38-triaza-2-azoniaundecacyclo[19.18.2.11,26.02,7.08,41.09,14.015,20.024,40.031,39.032,37.030,42]dotetraconta-2,4,6,9,11,13,15,17,19,21(41),22,24(40),26,28,30(42),32,34,36-octadecaene
CID 157147051
4-fluoranthen-8-yl-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 158074933
39-methyl-26-oxa-4,32,34,39-tetraza-6-azoniadodecacyclo[25.13.1.14,11.01,6.02,25.03,22.05,10.016,21.031,41.032,40.033,38.015,42]dotetraconta-2(25),3(22),5(10),6,8,11(42),12,14,16,18,20,23,27,29,31(41),33(38),34,36-octadecaene
CID 158894225
5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,23-diaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);5-methyl-4-(4-phenylphenyl)-3,12,18-trioxa-6-aza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene;4-(4-phenylphenyl)-3,12-dioxa-5,6,18-triaza-29-azonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene;bis(4-(4-phenylphenyl)-3,12-dioxa-5,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene);4-(4-phenylphenyl)-3,12,18-trioxa-5,6-diaza-24-azoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-4,7(26),8,10,13(25),14,16,19,21,23-decaene
CID 158889081
4-(2,4-dimethyl-6-phenyl-3-pyridinyl)-3,5-dimethyl-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 158705379
4-methyl-3-(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 159018295

Frequently Asked Questions

What is the IUPAC name of 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene?
The IUPAC name of 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene (CID 159919279) is 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene.
What is the SMILES notation for 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene?
The canonical SMILES for 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene is CC1=C(c2cccc3cc4ccccc4cc23)N(C)C2N1c1cccc3c1C21c2c(ccc4c5ccccc5n(c24)-c2cccc[n+]21)O3.
What is the InChIKey of 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene?
The InChIKey is JBRREIQPFLVHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N4O/c1-25-40(30-15-9-13-28-23-26-11-3-4-12-27(26)24-32(28)30)44(2)42-43-38-34(46(25)42)17-10-18-35(38)48-36-21-20-31-29-14-5-6-16-33(29)47(41(31)39(36)43)37-19-7-8-22-45(37)43/h3-24,42H,1-2H3/q+1.
What are the key properties of 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene?
4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene has a molecular weight of 617.73 g/mol, XLogP of 9.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anthracen-1-yl-3,5-dimethyl-12-oxa-3,6,23-triaza-29-azonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tridecaene is sourced from PubChem (CID 159919279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).