2-[4-(5-carbazol-9-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

C65H38N6O — CID 155159213

About 2-[4-(5-carbazol-9-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-carbazol-9-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 155159213) has the molecular formula C65H38N6O and a molecular weight of 919.06 g/mol. Its IUPAC name is 2-[4-(5-carbazol-9-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-carbazol-9-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: 155159213
• Molecular Formula: C65H38N6O
• Molecular Weight: 919.06 g/mol
• Exact Mass: 918.31
• IUPAC Name: 2-[4-(5-carbazol-9-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(-n5c6ccccc6c6ccccc65)cc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)c3oc4ccccc4c23)nc1-c1ccccc1
• InChI: InChI=1S/C65H38N6O/c66-39-50-62(40-18-4-1-5-19-40)67-65(68-63(50)41-20-6-2-7-21-41)48-33-35-57(64-59(48)47-27-13-17-31-58(47)72-64)71-54-34-32-43(70-51-28-14-10-24-44(51)45-25-11-15-29-52(45)70)38-49(54)61-56(71)37-36-55-60(61)46-26-12-16-30-53(46)69(55)42-22-8-3-9-23-42/h1-38H
• InChIKey: KTIOSWKVXSMVAV-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 77.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.06
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-carbazol-9-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-carbazol-9-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 155159213) is 2-[4-(5-carbazol-9-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-carbazol-9-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-carbazol-9-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(-n5c6ccccc6c6ccccc65)cc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)c3oc4ccccc4c23)nc1-c1ccccc1.

What is the InChIKey of 2-[4-(5-carbazol-9-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 KTIOSWKVXSMVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H38N6O/c66-39-50-62(40-18-4-1-5-19-40)67-65(68-63(50)41-20-6-2-7-21-41)48-33-35-57(64-59(48)47-27-13-17-31-58(47)72-64)71-54-34-32-43(70-51-28-14-10-24-44(51)45-25-11-15-29-52(45)70)38-49(54)61-56(71)37-36-55-60(61)46-26-12-16-30-53(46)69(55)42-22-8-3-9-23-42/h1-38H.

What are the key properties of 2-[4-(5-carbazol-9-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-carbazol-9-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 919.06 g/mol, XLogP of 16.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-carbazol-9-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 155159213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).