8-[4-[4-(10,10-dimethyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline

C48H33N3 — CID 153288173

About 8-[4-[4-(10,10-dimethyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline

8-[4-[4-(10,10-dimethyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline (PubChem CID 153288173) has the molecular formula C48H33N3 and a molecular weight of 651.81 g/mol. Its IUPAC name is 8-[4-[4-(10,10-dimethyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 8-[4-[4-(10,10-dimethyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline
• PubChem CID: 153288173
• Molecular Formula: C48H33N3
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.27
• IUPAC Name: 8-[4-[4-(10,10-dimethyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline
• SMILES: CC1(C)c2ccccc2-c2cc3c(ccc4ccc(-c5cc(-c6ccccc6)nc(-c6ccc(-c7cccc8cccnc78)cc6)n5)cc43)cc21
• InChI: InChI=1S/C48H33N3/c1-48(2)42-16-7-6-14-38(42)41-28-40-35(27-43(41)48)23-19-31-20-24-36(26-39(31)40)45-29-44(32-10-4-3-5-11-32)50-47(51-45)34-21-17-30(18-22-34)37-15-8-12-33-13-9-25-49-46(33)37/h3-29H,1-2H3
• InChIKey: CIBUAZCJISCIIW-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(10,10-dimethyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline?

The IUPAC name of 8-[4-[4-(10,10-dimethyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline (CID 153288173) is 8-[4-[4-(10,10-dimethyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline.

What is the SMILES notation for 8-[4-[4-(10,10-dimethyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline?

The canonical SMILES for 8-[4-[4-(10,10-dimethyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline is CC1(C)c2ccccc2-c2cc3c(ccc4ccc(-c5cc(-c6ccccc6)nc(-c6ccc(-c7cccc8cccnc78)cc6)n5)cc43)cc21.

What is the InChIKey of 8-[4-[4-(10,10-dimethyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline?

The InChIKey is CIBUAZCJISCIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3/c1-48(2)42-16-7-6-14-38(42)41-28-40-35(27-43(41)48)23-19-31-20-24-36(26-39(31)40)45-29-44(32-10-4-3-5-11-32)50-47(51-45)34-21-17-30(18-22-34)37-15-8-12-33-13-9-25-49-46(33)37/h3-29H,1-2H3.

What are the key properties of 8-[4-[4-(10,10-dimethyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline?

8-[4-[4-(10,10-dimethyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline has a molecular weight of 651.81 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-(10,10-dimethyl-19-pentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaenyl)-6-phenylpyrimidin-2-yl]phenyl]quinoline is sourced from PubChem (CID 153288173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).