2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile

C62H43N5 — CID 163587903

About 2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile

2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 163587903) has the molecular formula C62H43N5 and a molecular weight of 858.06 g/mol. Its IUPAC name is 2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
• PubChem CID: 163587903
• Molecular Formula: C62H43N5
• Molecular Weight: 858.06 g/mol
• Exact Mass: 857.35
• IUPAC Name: 2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
• SMILES: CC1(C)c2ccccc2N(c2ccccc2)c2cc3c(cc21)c1ccccc1n3-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)cc1-c1ccccc1
• InChI: InChI=1S/C62H43N5/c1-62(2)52-33-19-21-35-55(52)66(46-30-16-7-17-31-46)57-39-56-50(38-53(57)62)47-32-18-20-34-54(47)67(56)60-48(41-22-8-3-9-23-41)36-45(37-49(60)42-24-10-4-11-25-42)61-64-58(43-26-12-5-13-27-43)51(40-63)59(65-61)44-28-14-6-15-29-44/h3-39H,1-2H3
• InChIKey: RCJJOPZVOQXPAJ-UHFFFAOYSA-N
• XLogP: 15.89
• TPSA: 57.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.06
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?

The IUPAC name of 2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile (CID 163587903) is 2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?

The canonical SMILES for 2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile is CC1(C)c2ccccc2N(c2ccccc2)c2cc3c(cc21)c1ccccc1n3-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)cc1-c1ccccc1.

What is the InChIKey of 2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?

The InChIKey is RCJJOPZVOQXPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43N5/c1-62(2)52-33-19-21-35-55(52)66(46-30-16-7-17-31-46)57-39-56-50(38-53(57)62)47-32-18-20-34-54(47)67(56)60-48(41-22-8-3-9-23-41)36-45(37-49(60)42-24-10-4-11-25-42)61-64-58(43-26-12-5-13-27-43)51(40-63)59(65-61)44-28-14-6-15-29-44/h3-39H,1-2H3.

What are the key properties of 2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile?

2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 858.06 g/mol, XLogP of 15.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 163587903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).