3-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile

About 3-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile

3-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile (PubChem CID 164785022) has the molecular formula C54H30N4O2 and a molecular weight of 766.86 g/mol. Its IUPAC name is 3-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile.

Molecular Properties

Compound Name	3-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile
PubChem CID	164785022
Molecular Formula	C54H30N4O2
Molecular Weight	766.86 g/mol
Exact Mass	766.24
IUPAC Name	3-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile
SMILES	N#Cc1cccc(-c2ccc3c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)cc5)cc4c4oc5ccccc5c4c3c2)c1
InChI	InChI=1S/C54H30N4O2/c55-31-32-9-8-12-36(27-32)38-22-24-40-41-25-21-37(29-46(41)51-50(45(40)28-38)44-14-5-7-16-48(44)60-51)33-17-19-35(20-18-33)53-56-52(34-10-2-1-3-11-34)57-54(58-53)39-23-26-43-42-13-4-6-15-47(42)59-49(43)30-39/h1-30H
InChIKey	GIVIKTRKSDWMIQ-UHFFFAOYSA-N
XLogP	14.18
TPSA	88.74 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.86
LogP ≤ 5	14.18
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 3-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile?

The IUPAC name of 3-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile (CID 164785022) is 3-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile.

What is the SMILES notation for 3-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile?

The canonical SMILES for 3-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile is N#Cc1cccc(-c2ccc3c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)cc5)cc4c4oc5ccccc5c4c3c2)c1.

What is the InChIKey of 3-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile?

The InChIKey is GIVIKTRKSDWMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30N4O2/c55-31-32-9-8-12-36(27-32)38-22-24-40-41-25-21-37(29-46(41)51-50(45(40)28-38)44-14-5-7-16-48(44)60-51)33-17-19-35(20-18-33)53-56-52(34-10-2-1-3-11-34)57-54(58-53)39-23-26-43-42-13-4-6-15-47(42)59-49(43)30-39/h1-30H.

What are the key properties of 3-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile?

3-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile has a molecular weight of 766.86 g/mol, XLogP of 14.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]benzonitrile is sourced from PubChem (CID 164785022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).