4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile

C45H26N4S — CID 171745749

About 4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile

4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile (PubChem CID 171745749) has the molecular formula C45H26N4S and a molecular weight of 654.80 g/mol. Its IUPAC name is 4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile
• PubChem CID: 171745749
• Molecular Formula: C45H26N4S
• Molecular Weight: 654.80 g/mol
• Exact Mass: 654.19
• IUPAC Name: 4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile
• SMILES: N#Cc1c(-c2ccc3ccccc3c2)nc(-c2ccccc2)nc1-c1cccc2c3c4c(ccc3n(-c3ccccc3)c12)sc1ccccc14
• InChI: InChI=1S/C45H26N4S/c46-27-36-42(31-23-22-28-12-7-8-15-30(28)26-31)47-45(29-13-3-1-4-14-29)48-43(36)35-20-11-19-34-40-37(49(44(34)35)32-16-5-2-6-17-32)24-25-39-41(40)33-18-9-10-21-38(33)50-39/h1-26H
• InChIKey: WBQUDPPRNOTERN-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 54.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.80
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile?

The IUPAC name of 4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile (CID 171745749) is 4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile?

The canonical SMILES for 4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc3ccccc3c2)nc(-c2ccccc2)nc1-c1cccc2c3c4c(ccc3n(-c3ccccc3)c12)sc1ccccc14.

What is the InChIKey of 4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile?

The InChIKey is WBQUDPPRNOTERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4S/c46-27-36-42(31-23-22-28-12-7-8-15-30(28)26-31)47-45(29-13-3-1-4-14-29)48-43(36)35-20-11-19-34-40-37(49(44(34)35)32-16-5-2-6-17-32)24-25-39-41(40)33-18-9-10-21-38(33)50-39/h1-26H.

What are the key properties of 4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile?

4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile has a molecular weight of 654.80 g/mol, XLogP of 11.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-naphthalen-2-yl-2-phenyl-6-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-16-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 171745749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).