2-[4-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile

C65H37N5O2 — CID 155159224

About 2-[4-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile

2-[4-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 155159224) has the molecular formula C65H37N5O2 and a molecular weight of 920.04 g/mol. Its IUPAC name is 2-[4-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
• PubChem CID: 155159224
• Molecular Formula: C65H37N5O2
• Molecular Weight: 920.04 g/mol
• Exact Mass: 919.29
• IUPAC Name: 2-[4-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile
• SMILES: N#Cc1c(-c2ccccc2)nc(-c2ccc(-n3c4ccc(-c5ccc6oc7ccccc7c6c5)cc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)c3oc4ccccc4c23)nc1-c1ccccc1
• InChI: InChI=1S/C65H37N5O2/c66-38-50-62(39-16-4-1-5-17-39)67-65(68-63(50)40-18-6-2-7-19-40)47-30-32-55(64-59(47)46-24-12-15-27-57(46)72-64)70-52-31-28-41(42-29-35-58-48(36-42)44-22-11-14-26-56(44)71-58)37-49(52)61-54(70)34-33-53-60(61)45-23-10-13-25-51(45)69(53)43-20-8-3-9-21-43/h1-37H
• InChIKey: ZSLSSKHWGKEZHH-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 85.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.04
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile?

The IUPAC name of 2-[4-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile (CID 155159224) is 2-[4-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[4-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile?

The canonical SMILES for 2-[4-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(-c2ccc(-n3c4ccc(-c5ccc6oc7ccccc7c6c5)cc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)c3oc4ccccc4c23)nc1-c1ccccc1.

What is the InChIKey of 2-[4-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile?

The InChIKey is ZSLSSKHWGKEZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H37N5O2/c66-38-50-62(39-16-4-1-5-17-39)67-65(68-63(50)40-18-6-2-7-19-40)47-30-32-55(64-59(47)46-24-12-15-27-57(46)72-64)70-52-31-28-41(42-29-35-58-48(36-42)44-22-11-14-26-56(44)71-58)37-49(52)61-54(70)34-33-53-60(61)45-23-10-13-25-51(45)69(53)43-20-8-3-9-21-43/h1-37H.

What are the key properties of 2-[4-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile?

2-[4-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 920.04 g/mol, XLogP of 17.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)dibenzofuran-1-yl]-4,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 155159224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).