14-[3-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

About 14-[3-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

14-[3-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 155246830) has the molecular formula C64H38N4O2 and a molecular weight of 895.03 g/mol. Its IUPAC name is 14-[3-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

Compound Name	14-[3-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
PubChem CID	155246830
Molecular Formula	C64H38N4O2
Molecular Weight	895.03 g/mol
Exact Mass	894.30
IUPAC Name	14-[3-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
SMILES	c1ccc(-c2nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c(-c7ccccc7)c7c(cc56)oc5ccccc57)c4)cc3)nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)n2)cc1
InChI	InChI=1S/C64H38N4O2/c1-3-16-40(17-4-1)57-58-50-25-7-10-29-53(50)65-60(52(58)38-56-59(57)51-26-9-12-31-55(51)69-56)45-22-13-20-43(36-45)39-32-34-42(35-33-39)63-66-62(41-18-5-2-6-19-41)67-64(68-63)46-23-14-21-44(37-46)47-27-15-28-49-48-24-8-11-30-54(48)70-61(47)49/h1-38H
InChIKey	JMDZORCKZYKUER-UHFFFAOYSA-N
XLogP	17.04
TPSA	77.84 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.03
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 14-[3-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 14-[3-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 155246830) is 14-[3-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 14-[3-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 14-[3-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccc(-c4cccc(-c5nc6ccccc6c6c(-c7ccccc7)c7c(cc56)oc5ccccc57)c4)cc3)nc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)n2)cc1.

What is the InChIKey of 14-[3-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is JMDZORCKZYKUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H38N4O2/c1-3-16-40(17-4-1)57-58-50-25-7-10-29-53(50)65-60(52(58)38-56-59(57)51-26-9-12-31-55(51)69-56)45-22-13-20-43(36-45)39-32-34-42(35-33-39)63-66-62(41-18-5-2-6-19-41)67-64(68-63)46-23-14-21-44(37-46)47-27-15-28-49-48-24-8-11-30-54(48)70-61(47)49/h1-38H.

What are the key properties of 14-[3-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

14-[3-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 895.03 g/mol, XLogP of 17.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 155246830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).