9-(4-methoxyphenyl)-23-(4-methylphenyl)-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

C40H26N4O — CID 89308904

IUPAC9-(4-methoxyphenyl)-23-(4-methylphenyl)-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(C)cc2)cc1
InChIInChI=1S/C40H26N4O/c1-23-3-7-26(8-4-23)43-33-19-24-5-14-32-38-25(6-13-31(37(24)38)39(33)29-15-17-41-21-35(29)43)20-34-40(32)30-16-18-42-22-36(30)44(34)27-9-11-28(45-2)12-10-27/h3-22H,1-2H3
InChIKeyOCKWKHWQTSGWGK-UHFFFAOYSA-N
MW578.68 g/mol
LogP9.89
Rot. Bonds3

About 9-(4-methoxyphenyl)-23-(4-methylphenyl)-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-(4-methoxyphenyl)-23-(4-methylphenyl)-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 89308904) has the molecular formula C40H26N4O and a molecular weight of 578.68 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-23-(4-methylphenyl)-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-(4-methoxyphenyl)-23-(4-methylphenyl)-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 CID89308904
Molecular FormulaC40H26N4O
Molecular Weight578.68 g/mol
Exact Mass578.21
IUPAC Name9-(4-methoxyphenyl)-23-(4-methylphenyl)-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(C)cc2)cc1
InChIInChI=1S/C40H26N4O/c1-23-3-7-26(8-4-23)43-33-19-24-5-14-32-38-25(6-13-31(37(24)38)39(33)29-15-17-41-21-35(29)43)20-34-40(32)30-16-18-42-22-36(30)44(34)27-9-11-28(45-2)12-10-27/h3-22H,1-2H3
InChIKeyOCKWKHWQTSGWGK-UHFFFAOYSA-N
XLogP9.89
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-(4-methoxyphenyl)-23-(4-methylphenyl)-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-(4-methoxyphenyl)-23-(4-methylphenyl)-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-(4-methoxyphenyl)-23-(4-methylphenyl)-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 89308904) is 9-(4-methoxyphenyl)-23-(4-methylphenyl)-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-(4-methoxyphenyl)-23-(4-methylphenyl)-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-(4-methoxyphenyl)-23-(4-methylphenyl)-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(C)cc2)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-23-(4-methylphenyl)-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 OCKWKHWQTSGWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4O/c1-23-3-7-26(8-4-23)43-33-19-24-5-14-32-38-25(6-13-31(37(24)38)39(33)29-15-17-41-21-35(29)43)20-34-40(32)30-16-18-42-22-36(30)44(34)27-9-11-28(45-2)12-10-27/h3-22H,1-2H3.
What are the key properties of 9-(4-methoxyphenyl)-23-(4-methylphenyl)-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-(4-methoxyphenyl)-23-(4-methylphenyl)-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 578.68 g/mol, XLogP of 9.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-23-(4-methylphenyl)-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 89308904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).