4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene

C43H39N2O+ — CID 170224994

IUPAC4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene
SMILESC=CC1=NC2CC(=C)[n+]3ccc(C(C)(C)C)cc3-c3cc4c(cc3CCC2c2ccccc21)oc1cc(-c2ccccc2)ccc14
InChIInChI=1S/C43H39N2O/c1-6-38-33-15-11-10-14-32(33)34-18-17-30-24-42-37(35-19-16-29(23-41(35)46-42)28-12-8-7-9-13-28)26-36(30)40-25-31(43(3,4)5)20-21-45(40)27(2)22-39(34)44-38/h6-16,19-21,23-26,34,39H,1-2,17-18,22H2,3-5H3/q+1
InChIKeyJKIHTXGIJGLHHA-UHFFFAOYSA-N
MW599.80 g/mol
LogP10.45
Rot. Bonds2

About 4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene

4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene (PubChem CID 170224994) has the molecular formula C43H39N2O+ and a molecular weight of 599.80 g/mol. Its IUPAC name is 4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene.

Molecular Properties

Compound Name4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene
PubChem CID170224994
Molecular FormulaC43H39N2O+
Molecular Weight599.80 g/mol
Exact Mass599.31
IUPAC Name4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene
SMILESC=CC1=NC2CC(=C)[n+]3ccc(C(C)(C)C)cc3-c3cc4c(cc3CCC2c2ccccc21)oc1cc(-c2ccccc2)ccc14
InChIInChI=1S/C43H39N2O/c1-6-38-33-15-11-10-14-32(33)34-18-17-30-24-42-37(35-19-16-29(23-41(35)46-42)28-12-8-7-9-13-28)26-36(30)40-25-31(43(3,4)5)20-21-45(40)27(2)22-39(34)44-38/h6-16,19-21,23-26,34,39H,1-2,17-18,22H2,3-5H3/q+1
InChIKeyJKIHTXGIJGLHHA-UHFFFAOYSA-N
XLogP10.45
TPSA29.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.80
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

25-ethenyl-3-methylidene-7-phenyl-6-propan-2-yl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4(9),5,7,10,12,14,19,21,23,25-decaene
CID 170103530
25-ethenyl-3-methylidene-8-phenyl-26-aza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4,6,8,10,12,14,19,21,23,25-decaene
CID 170104187
trimethyl-[(Z)-3-(3-methylidene-7-phenyl-14,26-diaza-4-azoniapentacyclo[16.8.0.04,9.010,15.019,24]hexacosa-4(9),5,7,10(15),11,13,19,21,23,25-decaen-25-yl)prop-2-enyl]silane
CID 174099217
trimethyl-[23-methylidene-29-(2-methylpropyl)-10-phenyl-19-propan-2-yl-7-oxa-9-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.06,14.08,13.017,22.026,31.032,37]heptatriaconta-4,6(14),8(13),9,11,15,17(22),18,20,26(31),27,29,32,34,36-pentadecaen-28-yl]silane
CID 174074108
[3-(2-tert-butyl-4-phenylphenyl)-11-methylidene-17-(2-methylpropyl)-32-oxa-3-aza-10,14-diazoniaundecacyclo[27.19.0.02,10.04,9.013,26.014,19.020,25.031,47.033,46.035,44.037,42]octatetraconta-1(48),2(10),4,6,8,14(19),15,17,20,22,24,29,31(47),33,35,37,39,41,43,45-icosaen-16-yl]-trimethylsilane
CID 174073925
[17-ethenyl-19-methylidene-24-(2-methylpropyl)-10-phenyl-7-oxa-9,18-diaza-21-azoniaheptacyclo[18.12.0.04,16.06,14.08,13.021,26.027,32]dotriaconta-4,6(14),8(13),9,11,15,17,21(26),22,24,27,29,31-tridecaen-23-yl]-trimethylsilane
CID 174116042
5,27-ditert-butyl-2-methylidene-11-phenyl-3,29-diazoniahexacyclo[15.12.0.03,8.09,14.018,23.024,29]nonacosa-3(8),4,6,9(14),10,12,18,20,22,24(29),25,27-dodecaene
CID 170126479
4-tert-butyl-2-(7-phenyldibenzofuran-2-yl)pyridine
CID 155610550
2-[15-ethenyl-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-28-oxa-6,10-diaza-3,14-diazoniaoctacyclo[23.11.0.02,10.04,9.013,22.016,21.027,35.029,34]hexatriaconta-1(36),2,4(9),5,7,14,16,18,20,25,27(35),29,31,33-tetradecaen-14-yl]ethyl-trimethylsilane
CID 174073833
[11-(2,6-diphenylphenyl)-3-methylidene-19-phenyl-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
CID 174080654
(25-cyclohexyl-10,17-dimethyl-19-methylidene-7-oxa-9,18-diaza-22-azoniaheptacyclo[19.12.0.04,16.06,14.08,13.022,27.028,33]tritriaconta-4,6(14),8(13),9,11,15,17,22(27),23,25,28,30,32-tridecaen-24-yl)-trimethylsilane
CID 174074045
trimethyl-(23-methylidene-14-oxa-12-aza-22,26-diazoniaoctacyclo[23.12.0.04,16.07,15.08,13.017,22.026,31.032,37]heptatriaconta-4(16),5,7(15),8(13),9,11,17,19,21,26,28,30,32,34,36-pentadecaen-11-yl)silane
CID 174081145

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene?
The IUPAC name of 4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene (CID 170224994) is 4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene.
What is the SMILES notation for 4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene?
The canonical SMILES for 4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene is C=CC1=NC2CC(=C)[n+]3ccc(C(C)(C)C)cc3-c3cc4c(cc3CCC2c2ccccc21)oc1cc(-c2ccccc2)ccc14.
What is the InChIKey of 4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene?
The InChIKey is JKIHTXGIJGLHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39N2O/c1-6-38-33-15-11-10-14-32(33)34-18-17-30-24-42-37(35-19-16-29(23-41(35)46-42)28-12-8-7-9-13-28)26-36(30)40-25-31(43(3,4)5)20-21-45(40)27(2)22-39(34)44-38/h6-16,19-21,23-26,34,39H,1-2,17-18,22H2,3-5H3/q+1.
What are the key properties of 4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene?
4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene has a molecular weight of 599.80 g/mol, XLogP of 10.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-12-ethenyl-8-methylidene-28-phenyl-25-oxa-11-aza-7-azoniaheptacyclo[20.11.0.02,7.010,19.013,18.024,32.026,31]tritriaconta-1(33),2(7),3,5,11,13,15,17,22,24(32),26(31),27,29-tridecaene is sourced from PubChem (CID 170224994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).