17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene

C50H30N4O — CID 176631304

IUPAC17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5ccccc5c4)c3)nc(-c3cccc4c3ccc3ccc5ccc6nc(-c7ccccc7)oc6c5c34)n2)cc1
InChIInChI=1S/C50H30N4O/c1-3-12-34(13-4-1)47-52-48(39-18-9-17-37(30-39)38-24-21-31-11-7-8-16-36(31)29-38)54-49(53-47)42-20-10-19-41-40(42)27-25-32-22-23-33-26-28-43-46(45(33)44(32)41)55-50(51-43)35-14-5-2-6-15-35/h1-30H
InChIKeyJRHFUUMTZBZLJF-UHFFFAOYSA-N
MW702.82 g/mol
LogP12.96
Rot. Bonds5

About 17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene

17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene (PubChem CID 176631304) has the molecular formula C50H30N4O and a molecular weight of 702.82 g/mol. Its IUPAC name is 17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
PubChem CID176631304
Molecular FormulaC50H30N4O
Molecular Weight702.82 g/mol
Exact Mass702.24
IUPAC Name17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5ccccc5c4)c3)nc(-c3cccc4c3ccc3ccc5ccc6nc(-c7ccccc7)oc6c5c34)n2)cc1
InChIInChI=1S/C50H30N4O/c1-3-12-34(13-4-1)47-52-48(39-18-9-17-37(30-39)38-24-21-31-11-7-8-16-36(31)29-38)54-49(53-47)42-20-10-19-41-40(42)27-25-32-22-23-33-26-28-43-46(45(33)44(32)41)55-50(51-43)35-14-5-2-6-15-35/h1-30H
InChIKeyJRHFUUMTZBZLJF-UHFFFAOYSA-N
XLogP12.96
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.82
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene with MolForge

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Related Compounds

17-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631320
15-[4-naphthalen-1-yl-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene
CID 176631716
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-naphthalen-2-ylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631698
9-[4-naphthalen-2-yl-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764455
19-[4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631677
17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631447
18-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631316
9-[8-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764556
17-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631783
18-[4-naphthalen-1-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene
CID 176631539
9-[4-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-1-yl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764425
14-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene
CID 176631445

Frequently Asked Questions

What is the IUPAC name of 17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?
The IUPAC name of 17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene (CID 176631304) is 17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene.
What is the SMILES notation for 17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?
The canonical SMILES for 17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene is c1ccc(-c2nc(-c3cccc(-c4ccc5ccccc5c4)c3)nc(-c3cccc4c3ccc3ccc5ccc6nc(-c7ccccc7)oc6c5c34)n2)cc1.
What is the InChIKey of 17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?
The InChIKey is JRHFUUMTZBZLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4O/c1-3-12-34(13-4-1)47-52-48(39-18-9-17-37(30-39)38-24-21-31-11-7-8-16-36(31)29-38)54-49(53-47)42-20-10-19-41-40(42)27-25-32-22-23-33-26-28-43-46(45(33)44(32)41)55-50(51-43)35-14-5-2-6-15-35/h1-30H.
What are the key properties of 17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene?
17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene has a molecular weight of 702.82 g/mol, XLogP of 12.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[4-(3-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 176631304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).