4-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-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]phenyl]naphthalene-1-carbonitrile

C58H32N4O2 — CID 164785031

About 4-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-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]phenyl]naphthalene-1-carbonitrile

4-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-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]phenyl]naphthalene-1-carbonitrile (PubChem CID 164785031) has the molecular formula C58H32N4O2 and a molecular weight of 816.92 g/mol. Its IUPAC name is 4-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-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]phenyl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-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]phenyl]naphthalene-1-carbonitrile
• PubChem CID: 164785031
• Molecular Formula: C58H32N4O2
• Molecular Weight: 816.92 g/mol
• Exact Mass: 816.25
• IUPAC Name: 4-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-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]phenyl]naphthalene-1-carbonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3ccc4c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)cc5c5oc6ccccc6c5c4c3)cc2)c2ccccc12
• InChI: InChI=1S/C58H32N4O2/c59-33-40-25-26-42(43-13-5-4-12-41(40)43)35-20-18-34(19-21-35)37-22-27-44-45-28-23-38(31-50(45)55-54(49(44)30-37)48-15-7-9-17-52(48)64-55)57-60-56(36-10-2-1-3-11-36)61-58(62-57)39-24-29-47-46-14-6-8-16-51(46)63-53(47)32-39/h1-32H
• InChIKey: AVBXNWPFZWQIMB-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 88.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.92
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-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]phenyl]naphthalene-1-carbonitrile?

The IUPAC name of 4-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-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]phenyl]naphthalene-1-carbonitrile (CID 164785031) is 4-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-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]phenyl]naphthalene-1-carbonitrile.

What is the SMILES notation for 4-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-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]phenyl]naphthalene-1-carbonitrile?

The canonical SMILES for 4-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-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]phenyl]naphthalene-1-carbonitrile is N#Cc1ccc(-c2ccc(-c3ccc4c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc8c(c7)oc7ccccc78)n6)cc5c5oc6ccccc6c5c4c3)cc2)c2ccccc12.

What is the InChIKey of 4-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-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]phenyl]naphthalene-1-carbonitrile?

The InChIKey is AVBXNWPFZWQIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32N4O2/c59-33-40-25-26-42(43-13-5-4-12-41(40)43)35-20-18-34(19-21-35)37-22-27-44-45-28-23-38(31-50(45)55-54(49(44)30-37)48-15-7-9-17-52(48)64-55)57-60-56(36-10-2-1-3-11-36)61-58(62-57)39-24-29-47-46-14-6-8-16-51(46)63-53(47)32-39/h1-32H.

What are the key properties of 4-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-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]phenyl]naphthalene-1-carbonitrile?

4-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-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]phenyl]naphthalene-1-carbonitrile has a molecular weight of 816.92 g/mol, XLogP of 15.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-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]phenyl]naphthalene-1-carbonitrile is sourced from PubChem (CID 164785031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).