3,5-dimethyl-4-(4-naphthalen-1-ylnaphthalen-1-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

C49H32N4O+2 — CID 157137688

IUPAC3,5-dimethyl-4-(4-naphthalen-1-ylnaphthalen-1-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
SMILESCc1c(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c(C)[n+]2n1-c1cccc3c1C21c2c(cccc2-n2c4ccccc4c4ccc[n+]1c42)O3
InChIInChI=1S/C49H32N4O/c1-29-45(38-27-26-36(34-16-5-6-17-35(34)38)33-19-9-14-31-13-3-4-15-32(31)33)30(2)53-49-46-41(22-10-24-43(46)54-44-25-11-23-42(47(44)49)52(29)53)51-40-21-8-7-18-37(40)39-20-12-28-50(49)48(39)51/h3-28H,1-2H3/q+2
InChIKeyVOYQZPHXTDLHMG-UHFFFAOYSA-N
MW692.82 g/mol
LogP10.44
Rot. Bonds2

About 3,5-dimethyl-4-(4-naphthalen-1-ylnaphthalen-1-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-(4-naphthalen-1-ylnaphthalen-1-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 (PubChem CID 157137688) has the molecular formula C49H32N4O+2 and a molecular weight of 692.82 g/mol. Its IUPAC name is 3,5-dimethyl-4-(4-naphthalen-1-ylnaphthalen-1-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.

Molecular Properties

Compound Name3,5-dimethyl-4-(4-naphthalen-1-ylnaphthalen-1-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
PubChem CID157137688
Molecular FormulaC49H32N4O+2
Molecular Weight692.82 g/mol
Exact Mass692.26
IUPAC Name3,5-dimethyl-4-(4-naphthalen-1-ylnaphthalen-1-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
SMILESCc1c(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c(C)[n+]2n1-c1cccc3c1C21c2c(cccc2-n2c4ccccc4c4ccc[n+]1c42)O3
InChIInChI=1S/C49H32N4O/c1-29-45(38-27-26-36(34-16-5-6-17-35(34)38)33-19-9-14-31-13-3-4-15-32(31)33)30(2)53-49-46-41(22-10-24-43(46)54-44-25-11-23-42(47(44)49)52(29)53)51-40-21-8-7-18-37(40)39-20-12-28-50(49)48(39)51/h3-28H,1-2H3/q+2
InChIKeyVOYQZPHXTDLHMG-UHFFFAOYSA-N
XLogP10.44
TPSA26.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms54
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-dimethyl-4-(4-naphthalen-1-ylnaphthalen-1-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(4-naphthalen-1-ylnaphthalen-1-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?
The IUPAC name of 3,5-dimethyl-4-(4-naphthalen-1-ylnaphthalen-1-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 (CID 157137688) is 3,5-dimethyl-4-(4-naphthalen-1-ylnaphthalen-1-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.
What is the SMILES notation for 3,5-dimethyl-4-(4-naphthalen-1-ylnaphthalen-1-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?
The canonical SMILES for 3,5-dimethyl-4-(4-naphthalen-1-ylnaphthalen-1-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 is Cc1c(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c(C)[n+]2n1-c1cccc3c1C21c2c(cccc2-n2c4ccccc4c4ccc[n+]1c42)O3.
What is the InChIKey of 3,5-dimethyl-4-(4-naphthalen-1-ylnaphthalen-1-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?
The InChIKey is VOYQZPHXTDLHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4O/c1-29-45(38-27-26-36(34-16-5-6-17-35(34)38)33-19-9-14-31-13-3-4-15-32(31)33)30(2)53-49-46-41(22-10-24-43(46)54-44-25-11-23-42(47(44)49)52(29)53)51-40-21-8-7-18-37(40)39-20-12-28-50(49)48(39)51/h3-28H,1-2H3/q+2.
What are the key properties of 3,5-dimethyl-4-(4-naphthalen-1-ylnaphthalen-1-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-(4-naphthalen-1-ylnaphthalen-1-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 has a molecular weight of 692.82 g/mol, XLogP of 10.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(4-naphthalen-1-ylnaphthalen-1-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 is sourced from PubChem (CID 157137688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).