4-(9,14-diphenyl-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-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile

C51H31N5 — CID 171745781

About 4-(9,14-diphenyl-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-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile

4-(9,14-diphenyl-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-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile (PubChem CID 171745781) has the molecular formula C51H31N5 and a molecular weight of 713.84 g/mol. Its IUPAC name is 4-(9,14-diphenyl-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-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(9,14-diphenyl-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-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile
• PubChem CID: 171745781
• Molecular Formula: C51H31N5
• Molecular Weight: 713.84 g/mol
• Exact Mass: 713.26
• IUPAC Name: 4-(9,14-diphenyl-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-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile
• SMILES: N#Cc1c(-c2ccc3ccccc3c2)nc(-c2ccccc2)nc1-c1cccc2c3c4c5ccccc5n(-c5ccccc5)c4ccc3n(-c3ccccc3)c12
• InChI: InChI=1S/C51H31N5/c52-32-42-48(36-28-27-33-15-10-11-18-35(33)31-36)53-51(34-16-4-1-5-17-34)54-49(42)41-25-14-24-40-47-45(56(50(40)41)38-21-8-3-9-22-38)30-29-44-46(47)39-23-12-13-26-43(39)55(44)37-19-6-2-7-20-37/h1-31H
• InChIKey: GWZAYYWJWKGILX-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 59.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.84
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(9,14-diphenyl-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-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile?

The IUPAC name of 4-(9,14-diphenyl-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-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile (CID 171745781) is 4-(9,14-diphenyl-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-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile.

What is the SMILES notation for 4-(9,14-diphenyl-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-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile?

The canonical SMILES for 4-(9,14-diphenyl-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-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile is N#Cc1c(-c2ccc3ccccc3c2)nc(-c2ccccc2)nc1-c1cccc2c3c4c5ccccc5n(-c5ccccc5)c4ccc3n(-c3ccccc3)c12.

What is the InChIKey of 4-(9,14-diphenyl-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-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile?

The InChIKey is GWZAYYWJWKGILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5/c52-32-42-48(36-28-27-33-15-10-11-18-35(33)31-36)53-51(34-16-4-1-5-17-34)54-49(42)41-25-14-24-40-47-45(56(50(40)41)38-21-8-3-9-22-38)30-29-44-46(47)39-23-12-13-26-43(39)55(44)37-19-6-2-7-20-37/h1-31H.

What are the key properties of 4-(9,14-diphenyl-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-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile?

4-(9,14-diphenyl-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-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile has a molecular weight of 713.84 g/mol, XLogP of 12.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,14-diphenyl-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-7-yl)-6-naphthalen-2-yl-2-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 171745781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).