6-[4-[4-(1,2-dihydropyridin-4-yl)-6-pyridin-4-yl-1,3,5-triazabicyclo[3.1.0]hex-2-en-2-yl]phenyl]-2-phenylthieno[3,2-c]carbazole

C39H28N6S — CID 118228514

About 6-[4-[4-(1,2-dihydropyridin-4-yl)-6-pyridin-4-yl-1,3,5-triazabicyclo[3.1.0]hex-2-en-2-yl]phenyl]-2-phenylthieno[3,2-c]carbazole

6-[4-[4-(1,2-dihydropyridin-4-yl)-6-pyridin-4-yl-1,3,5-triazabicyclo[3.1.0]hex-2-en-2-yl]phenyl]-2-phenylthieno[3,2-c]carbazole (PubChem CID 118228514) has the molecular formula C39H28N6S and a molecular weight of 612.76 g/mol. Its IUPAC name is 6-[4-[4-(1,2-dihydropyridin-4-yl)-6-pyridin-4-yl-1,3,5-triazabicyclo[3.1.0]hex-2-en-2-yl]phenyl]-2-phenylthieno[3,2-c]carbazole.

Molecular Properties

• Compound Name: 6-[4-[4-(1,2-dihydropyridin-4-yl)-6-pyridin-4-yl-1,3,5-triazabicyclo[3.1.0]hex-2-en-2-yl]phenyl]-2-phenylthieno[3,2-c]carbazole
• PubChem CID: 118228514
• Molecular Formula: C39H28N6S
• Molecular Weight: 612.76 g/mol
• Exact Mass: 612.21
• IUPAC Name: 6-[4-[4-(1,2-dihydropyridin-4-yl)-6-pyridin-4-yl-1,3,5-triazabicyclo[3.1.0]hex-2-en-2-yl]phenyl]-2-phenylthieno[3,2-c]carbazole
• SMILES: C1=CC(C2N=C(c3ccc(-n4c5ccccc5c5c6sc(-c7ccccc7)cc6ccc54)cc3)N3C(c4ccncc4)N23)=CCN1
• InChI: InChI=1S/C39H28N6S/c1-2-6-25(7-3-1)34-24-29-12-15-33-35(36(29)46-34)31-8-4-5-9-32(31)43(33)30-13-10-26(11-14-30)37-42-38(27-16-20-40-21-17-27)45-39(44(37)45)28-18-22-41-23-19-28/h1-20,22-24,38-40H,21H2
• InChIKey: ANKAVJCWIGOCDH-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 48.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.76
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(1,2-dihydropyridin-4-yl)-6-pyridin-4-yl-1,3,5-triazabicyclo[3.1.0]hex-2-en-2-yl]phenyl]-2-phenylthieno[3,2-c]carbazole?

The IUPAC name of 6-[4-[4-(1,2-dihydropyridin-4-yl)-6-pyridin-4-yl-1,3,5-triazabicyclo[3.1.0]hex-2-en-2-yl]phenyl]-2-phenylthieno[3,2-c]carbazole (CID 118228514) is 6-[4-[4-(1,2-dihydropyridin-4-yl)-6-pyridin-4-yl-1,3,5-triazabicyclo[3.1.0]hex-2-en-2-yl]phenyl]-2-phenylthieno[3,2-c]carbazole.

What is the SMILES notation for 6-[4-[4-(1,2-dihydropyridin-4-yl)-6-pyridin-4-yl-1,3,5-triazabicyclo[3.1.0]hex-2-en-2-yl]phenyl]-2-phenylthieno[3,2-c]carbazole?

The canonical SMILES for 6-[4-[4-(1,2-dihydropyridin-4-yl)-6-pyridin-4-yl-1,3,5-triazabicyclo[3.1.0]hex-2-en-2-yl]phenyl]-2-phenylthieno[3,2-c]carbazole is C1=CC(C2N=C(c3ccc(-n4c5ccccc5c5c6sc(-c7ccccc7)cc6ccc54)cc3)N3C(c4ccncc4)N23)=CCN1.

What is the InChIKey of 6-[4-[4-(1,2-dihydropyridin-4-yl)-6-pyridin-4-yl-1,3,5-triazabicyclo[3.1.0]hex-2-en-2-yl]phenyl]-2-phenylthieno[3,2-c]carbazole?

The InChIKey is ANKAVJCWIGOCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N6S/c1-2-6-25(7-3-1)34-24-29-12-15-33-35(36(29)46-34)31-8-4-5-9-32(31)43(33)30-13-10-26(11-14-30)37-42-38(27-16-20-40-21-17-27)45-39(44(37)45)28-18-22-41-23-19-28/h1-20,22-24,38-40H,21H2.

What are the key properties of 6-[4-[4-(1,2-dihydropyridin-4-yl)-6-pyridin-4-yl-1,3,5-triazabicyclo[3.1.0]hex-2-en-2-yl]phenyl]-2-phenylthieno[3,2-c]carbazole?

6-[4-[4-(1,2-dihydropyridin-4-yl)-6-pyridin-4-yl-1,3,5-triazabicyclo[3.1.0]hex-2-en-2-yl]phenyl]-2-phenylthieno[3,2-c]carbazole has a molecular weight of 612.76 g/mol, XLogP of 8.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(1,2-dihydropyridin-4-yl)-6-pyridin-4-yl-1,3,5-triazabicyclo[3.1.0]hex-2-en-2-yl]phenyl]-2-phenylthieno[3,2-c]carbazole is sourced from PubChem (CID 118228514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).