9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene

C44H27N3S — CID 138690795

About 9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene

9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene (PubChem CID 138690795) has the molecular formula C44H27N3S and a molecular weight of 629.79 g/mol. Its IUPAC name is 9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene.

Molecular Properties

• Compound Name: 9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene
• PubChem CID: 138690795
• Molecular Formula: C44H27N3S
• Molecular Weight: 629.79 g/mol
• Exact Mass: 629.19
• IUPAC Name: 9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cc6c7ccccc7n7c8sccc8c(c5)c67)c4)n3)cc2)cc1
• InChI: InChI=1S/C44H27N3S/c1-3-10-28(11-4-1)29-18-20-31(21-19-29)40-27-39(30-12-5-2-6-13-30)45-43(46-40)33-15-9-14-32(24-33)34-25-37-35-16-7-8-17-41(35)47-42(37)38(26-34)36-22-23-48-44(36)47/h1-27H
• InChIKey: GJMLDLPSWIBHRK-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.79
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene?

The IUPAC name of 9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene (CID 138690795) is 9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene.

What is the SMILES notation for 9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene?

The canonical SMILES for 9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene is c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cc6c7ccccc7n7c8sccc8c(c5)c67)c4)n3)cc2)cc1.

What is the InChIKey of 9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene?

The InChIKey is GJMLDLPSWIBHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3S/c1-3-10-28(11-4-1)29-18-20-31(21-19-29)40-27-39(30-12-5-2-6-13-30)45-43(46-40)33-15-9-14-32(24-33)34-25-37-35-16-7-8-17-41(35)47-42(37)38(26-34)36-22-23-48-44(36)47/h1-27H.

What are the key properties of 9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene?

9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene has a molecular weight of 629.79 g/mol, XLogP of 12.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene is sourced from PubChem (CID 138690795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).