14-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-oxa-15,18,20-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C50H28N6O2 — CID 146319314

IUPAC14-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-oxa-15,18,20-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5cncnc5c5c4ccc4c6ccccc6oc45)cc3)nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C50H28N6O2/c1-2-9-31(10-3-1)48-54-49(32-21-17-29(18-22-32)34-13-8-14-37-35-11-4-6-15-41(35)57-46(34)37)56-50(55-48)33-23-19-30(20-24-33)44-39-26-25-38-36-12-5-7-16-42(36)58-47(38)43(39)45-40(53-44)27-51-28-52-45/h1-28H
InChIKeyIUDLYCQVDAPFAN-UHFFFAOYSA-N
MW744.81 g/mol
LogP12.50
Rot. Bonds5

About 14-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-oxa-15,18,20-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-oxa-15,18,20-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 146319314) has the molecular formula C50H28N6O2 and a molecular weight of 744.81 g/mol. Its IUPAC name is 14-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-oxa-15,18,20-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

Compound Name14-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-oxa-15,18,20-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
PubChem CID146319314
Molecular FormulaC50H28N6O2
Molecular Weight744.81 g/mol
Exact Mass744.23
IUPAC Name14-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-oxa-15,18,20-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3ccc(-c4nc5cncnc5c5c4ccc4c6ccccc6oc45)cc3)nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C50H28N6O2/c1-2-9-31(10-3-1)48-54-49(32-21-17-29(18-22-32)34-13-8-14-37-35-11-4-6-15-41(35)57-46(34)37)56-50(55-48)33-23-19-30(20-24-33)44-39-26-25-38-36-12-5-7-16-42(36)58-47(38)43(39)45-40(53-44)27-51-28-52-45/h1-28H
InChIKeyIUDLYCQVDAPFAN-UHFFFAOYSA-N
XLogP12.50
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.81
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-oxa-15,18,20-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-oxa-15,18,20-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The IUPAC name of 14-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-oxa-15,18,20-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 146319314) is 14-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-oxa-15,18,20-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.
What is the SMILES notation for 14-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-oxa-15,18,20-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The canonical SMILES for 14-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-oxa-15,18,20-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccc(-c4nc5cncnc5c5c4ccc4c6ccccc6oc45)cc3)nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)n2)cc1.
What is the InChIKey of 14-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-oxa-15,18,20-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
The InChIKey is IUDLYCQVDAPFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N6O2/c1-2-9-31(10-3-1)48-54-49(32-21-17-29(18-22-32)34-13-8-14-37-35-11-4-6-15-41(35)57-46(34)37)56-50(55-48)33-23-19-30(20-24-33)44-39-26-25-38-36-12-5-7-16-42(36)58-47(38)43(39)45-40(53-44)27-51-28-52-45/h1-28H.
What are the key properties of 14-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-oxa-15,18,20-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?
14-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-oxa-15,18,20-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 744.81 g/mol, XLogP of 12.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-oxa-15,18,20-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 146319314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).