4,6-diphenyl-2-[1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile

C53H31N5O — CID 155159159

About 4,6-diphenyl-2-[1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile

4,6-diphenyl-2-[1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile (PubChem CID 155159159) has the molecular formula C53H31N5O and a molecular weight of 753.87 g/mol. Its IUPAC name is 4,6-diphenyl-2-[1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4,6-diphenyl-2-[1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile
• PubChem CID: 155159159
• Molecular Formula: C53H31N5O
• Molecular Weight: 753.87 g/mol
• Exact Mass: 753.25
• IUPAC Name: 4,6-diphenyl-2-[1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile
• SMILES: N#Cc1c(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)c3c2oc2ccccc23)nc1-c1ccccc1
• InChI: InChI=1S/C53H31N5O/c54-32-40-50(33-16-4-1-5-17-33)55-53(56-51(40)34-18-6-2-7-19-34)39-28-29-45(49-38-24-12-15-27-46(38)59-52(39)49)58-42-26-14-11-23-37(42)48-44(58)31-30-43-47(48)36-22-10-13-25-41(36)57(43)35-20-8-3-9-21-35/h1-31H
• InChIKey: FFQADTROQGQQAJ-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 72.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.87
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 4,6-diphenyl-2-[1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile (CID 155159159) is 4,6-diphenyl-2-[1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4,6-diphenyl-2-[1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 4,6-diphenyl-2-[1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)c3c2oc2ccccc23)nc1-c1ccccc1.

What is the InChIKey of 4,6-diphenyl-2-[1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile?

The InChIKey is FFQADTROQGQQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5O/c54-32-40-50(33-16-4-1-5-17-33)55-53(56-51(40)34-18-6-2-7-19-34)39-28-29-45(49-38-24-12-15-27-46(38)59-52(39)49)58-42-26-14-11-23-37(42)48-44(58)31-30-43-47(48)36-22-10-13-25-41(36)57(43)35-20-8-3-9-21-35/h1-31H.

What are the key properties of 4,6-diphenyl-2-[1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile?

4,6-diphenyl-2-[1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile has a molecular weight of 753.87 g/mol, XLogP of 13.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-diphenyl-2-[1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-4-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155159159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).