5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

C57H37N5O — CID 129128041

IUPAC5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
SMILESC/C=C\C=C/c1cc2ccccc2cc1-c1cc(-c2ccc3oc4c5ccccc5c5nc6ccccc6n5c4c3c2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C57H37N5O/c1-2-3-6-23-41-30-38-21-11-12-22-39(38)34-47(41)43-31-42(32-44(33-43)56-60-54(36-17-7-4-8-18-36)59-55(61-56)37-19-9-5-10-20-37)40-28-29-51-48(35-40)52-53(63-51)45-24-13-14-25-46(45)57-58-49-26-15-16-27-50(49)62(52)57/h2-35H,1H3/b3-2-,23-6-
InChIKeyZQFQIHZCDWBOQB-VJEPRTIASA-N
MW807.96 g/mol
LogP14.80
Rot. Bonds7

About 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (PubChem CID 129128041) has the molecular formula C57H37N5O and a molecular weight of 807.96 g/mol. Its IUPAC name is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.

Molecular Properties

Compound Name5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
PubChem CID129128041
Molecular FormulaC57H37N5O
Molecular Weight807.96 g/mol
Exact Mass807.30
IUPAC Name5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
SMILESC/C=C\C=C/c1cc2ccccc2cc1-c1cc(-c2ccc3oc4c5ccccc5c5nc6ccccc6n5c4c3c2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C57H37N5O/c1-2-3-6-23-41-30-38-21-11-12-22-39(38)34-47(41)43-31-42(32-44(33-43)56-60-54(36-17-7-4-8-18-36)59-55(61-56)37-19-9-5-10-20-37)40-28-29-51-48(35-40)52-53(63-51)45-24-13-14-25-46(45)57-58-49-26-15-16-27-50(49)62(52)57/h2-35H,1H3/b3-2-,23-6-
InChIKeyZQFQIHZCDWBOQB-VJEPRTIASA-N
XLogP14.80
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.96
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?
The IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene (CID 129128041) is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene.
What is the SMILES notation for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?
The canonical SMILES for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is C/C=C\C=C/c1cc2ccccc2cc1-c1cc(-c2ccc3oc4c5ccccc5c5nc6ccccc6n5c4c3c2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?
The InChIKey is ZQFQIHZCDWBOQB-VJEPRTIASA-N. The full InChI is InChI=1S/C57H37N5O/c1-2-3-6-23-41-30-38-21-11-12-22-39(38)34-47(41)43-31-42(32-44(33-43)56-60-54(36-17-7-4-8-18-36)59-55(61-56)37-19-9-5-10-20-37)40-28-29-51-48(35-40)52-53(63-51)45-24-13-14-25-46(45)57-58-49-26-15-16-27-50(49)62(52)57/h2-35H,1H3/b3-2-,23-6-.
What are the key properties of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene?
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene has a molecular weight of 807.96 g/mol, XLogP of 14.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-[(1Z,3Z)-penta-1,3-dienyl]naphthalen-2-yl]phenyl]-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 129128041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).