14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C49H29N3S — CID 129123285

About 14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 129123285) has the molecular formula C49H29N3S and a molecular weight of 691.86 g/mol. Its IUPAC name is 14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 129123285
• Molecular Formula: C49H29N3S
• Molecular Weight: 691.86 g/mol
• Exact Mass: 691.21
• IUPAC Name: 14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1ccc2c(-c3cc(-c4cccc5ccccc45)nc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)n3)cccc2c1
• InChI: InChI=1S/C49H29N3S/c1-3-15-34-30(11-1)13-9-19-36(34)43-29-44(37-20-10-14-31-12-2-4-16-35(31)37)52-49(51-43)33-25-23-32(24-26-33)47-41-28-27-39-38-17-6-8-22-45(38)53-48(39)46(41)40-18-5-7-21-42(40)50-47/h1-29H
• InChIKey: BKMPKGOUCMQYEB-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.86
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 129123285) is 14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1ccc2c(-c3cc(-c4cccc5ccccc45)nc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7sc56)cc4)n3)cccc2c1.

What is the InChIKey of 14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is BKMPKGOUCMQYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S/c1-3-15-34-30(11-1)13-9-19-36(34)43-29-44(37-20-10-14-31-12-2-4-16-35(31)37)52-49(51-43)33-25-23-32(24-26-33)47-41-28-27-39-38-17-6-8-22-45(38)53-48(39)46(41)40-18-5-7-21-42(40)50-47/h1-29H.

What are the key properties of 14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 691.86 g/mol, XLogP of 13.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 129123285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).