17-(4-dibenzofuran-1-yl-6-naphthalen-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

C50H28N4O2 — CID 176631534

IUPAC17-(4-dibenzofuran-1-yl-6-naphthalen-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
SMILESc1ccc(-c2nc3ccc4ccc5ccc6c(-c7nc(-c8cccc9ccccc89)nc(-c8cccc9oc%10ccccc%10c89)n7)cccc6c5c4c3o2)cc1
InChIInChI=1S/C50H28N4O2/c1-2-12-32(13-3-1)50-51-40-28-26-31-24-23-30-25-27-34-35(43(30)44(31)46(40)56-50)17-9-19-37(34)48-52-47(36-18-8-14-29-11-4-5-15-33(29)36)53-49(54-48)39-20-10-22-42-45(39)38-16-6-7-21-41(38)55-42/h1-28H
InChIKeyLCWVHWMVUISQHU-UHFFFAOYSA-N
MW716.80 g/mol
LogP13.19
Rot. Bonds4

About 17-(4-dibenzofuran-1-yl-6-naphthalen-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

17-(4-dibenzofuran-1-yl-6-naphthalen-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 (PubChem CID 176631534) has the molecular formula C50H28N4O2 and a molecular weight of 716.80 g/mol. Its IUPAC name is 17-(4-dibenzofuran-1-yl-6-naphthalen-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.

Molecular Properties

Compound Name17-(4-dibenzofuran-1-yl-6-naphthalen-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
PubChem CID176631534
Molecular FormulaC50H28N4O2
Molecular Weight716.80 g/mol
Exact Mass716.22
IUPAC Name17-(4-dibenzofuran-1-yl-6-naphthalen-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
SMILESc1ccc(-c2nc3ccc4ccc5ccc6c(-c7nc(-c8cccc9ccccc89)nc(-c8cccc9oc%10ccccc%10c89)n7)cccc6c5c4c3o2)cc1
InChIInChI=1S/C50H28N4O2/c1-2-12-32(13-3-1)50-51-40-28-26-31-24-23-30-25-27-34-35(43(30)44(31)46(40)56-50)17-9-19-37(34)48-52-47(36-18-8-14-29-11-4-5-15-33(29)36)53-49(54-48)39-20-10-22-42-45(39)38-16-6-7-21-41(38)55-42/h1-28H
InChIKeyLCWVHWMVUISQHU-UHFFFAOYSA-N
XLogP13.19
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.80
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-(4-dibenzofuran-1-yl-6-naphthalen-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 with MolForge

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Related Compounds

17-(4-dibenzofuran-1-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 176631536
16-(4-dibenzofuran-1-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177085791
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
9-[4-[4-(4-dibenzofuran-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764267
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-(3-dibenzofuran-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764282
N-(4-dibenzofuran-1-ylphenyl)-5-phenyl-N-(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-decaen-17-amine
CID 176631492
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
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
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
16-[4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4,11-dioxa-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177086048
9-[4-(3-dibenzofuran-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
CID 176764260

Frequently Asked Questions

What is the IUPAC name of 17-(4-dibenzofuran-1-yl-6-naphthalen-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?
The IUPAC name of 17-(4-dibenzofuran-1-yl-6-naphthalen-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 176631534) is 17-(4-dibenzofuran-1-yl-6-naphthalen-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.
What is the SMILES notation for 17-(4-dibenzofuran-1-yl-6-naphthalen-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?
The canonical SMILES for 17-(4-dibenzofuran-1-yl-6-naphthalen-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 is c1ccc(-c2nc3ccc4ccc5ccc6c(-c7nc(-c8cccc9ccccc89)nc(-c8cccc9oc%10ccccc%10c89)n7)cccc6c5c4c3o2)cc1.
What is the InChIKey of 17-(4-dibenzofuran-1-yl-6-naphthalen-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?
The InChIKey is LCWVHWMVUISQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4O2/c1-2-12-32(13-3-1)50-51-40-28-26-31-24-23-30-25-27-34-35(43(30)44(31)46(40)56-50)17-9-19-37(34)48-52-47(36-18-8-14-29-11-4-5-15-33(29)36)53-49(54-48)39-20-10-22-42-45(39)38-16-6-7-21-41(38)55-42/h1-28H.
What are the key properties of 17-(4-dibenzofuran-1-yl-6-naphthalen-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?
17-(4-dibenzofuran-1-yl-6-naphthalen-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 has a molecular weight of 716.80 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-dibenzofuran-1-yl-6-naphthalen-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 is sourced from PubChem (CID 176631534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).