9,23-bis(4-methoxyphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

C40H26N4O2 — CID 89309823

IUPAC9,23-bis(4-methoxyphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
SMILESCOc1ccc(-n2c3cnccc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2ccncc2n6-c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H26N4O2/c1-45-27-9-5-25(6-10-27)43-33-19-23-3-14-32-38-24(4-13-31(37(23)38)39(33)29-15-17-41-21-35(29)43)20-34-40(32)30-16-18-42-22-36(30)44(34)26-7-11-28(46-2)12-8-26/h3-22H,1-2H3
InChIKeyCHSKBIXLEFMOGI-UHFFFAOYSA-N
MW594.67 g/mol
LogP9.59
Rot. Bonds4

About 9,23-bis(4-methoxyphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

9,23-bis(4-methoxyphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (PubChem CID 89309823) has the molecular formula C40H26N4O2 and a molecular weight of 594.67 g/mol. Its IUPAC name is 9,23-bis(4-methoxyphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.

Molecular Properties

Compound Name9,23-bis(4-methoxyphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
PubChem CID89309823
Molecular FormulaC40H26N4O2
Molecular Weight594.67 g/mol
Exact Mass594.21
IUPAC Name9,23-bis(4-methoxyphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
SMILESCOc1ccc(-n2c3cnccc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2ccncc2n6-c2ccc(OC)cc2)cc1
InChIInChI=1S/C40H26N4O2/c1-45-27-9-5-25(6-10-27)43-33-19-23-3-14-32-38-24(4-13-31(37(23)38)39(33)29-15-17-41-21-35(29)43)20-34-40(32)30-16-18-42-22-36(30)44(34)26-7-11-28(46-2)12-8-26/h3-22H,1-2H3
InChIKeyCHSKBIXLEFMOGI-UHFFFAOYSA-N
XLogP9.59
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9,23-bis(4-methoxyphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,23-bis(4-methoxyphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The IUPAC name of 9,23-bis(4-methoxyphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (CID 89309823) is 9,23-bis(4-methoxyphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.
What is the SMILES notation for 9,23-bis(4-methoxyphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The canonical SMILES for 9,23-bis(4-methoxyphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is COc1ccc(-n2c3cnccc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2ccncc2n6-c2ccc(OC)cc2)cc1.
What is the InChIKey of 9,23-bis(4-methoxyphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
The InChIKey is CHSKBIXLEFMOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4O2/c1-45-27-9-5-25(6-10-27)43-33-19-23-3-14-32-38-24(4-13-31(37(23)38)39(33)29-15-17-41-21-35(29)43)20-34-40(32)30-16-18-42-22-36(30)44(34)26-7-11-28(46-2)12-8-26/h3-22H,1-2H3.
What are the key properties of 9,23-bis(4-methoxyphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?
9,23-bis(4-methoxyphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene has a molecular weight of 594.67 g/mol, XLogP of 9.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-bis(4-methoxyphenyl)-6,9,20,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is sourced from PubChem (CID 89309823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).