(1R,7S)-4-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene

C38H29N3OS — CID 160512173

About (1R,7S)-4-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene

(1R,7S)-4-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene (PubChem CID 160512173) has the molecular formula C38H29N3OS and a molecular weight of 575.74 g/mol. Its IUPAC name is (1R,7S)-4-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene.

Molecular Properties

• Compound Name: (1R,7S)-4-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene
• PubChem CID: 160512173
• Molecular Formula: C38H29N3OS
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.20
• IUPAC Name: (1R,7S)-4-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene
• SMILES: c1ccc(C2(c3cccc(Oc4cccc(-n5cc6c(n5)[C@@H]5CC[C@H]6C5)c4)c3)c3ccccc3Sc3ccccc32)nc1
• InChI: InChI=1S/C38H29N3OS/c1-3-15-34-32(13-1)38(36-17-5-6-20-39-36,33-14-2-4-16-35(33)43-34)27-9-7-11-29(22-27)42-30-12-8-10-28(23-30)41-24-31-25-18-19-26(21-25)37(31)40-41/h1-17,20,22-26H,18-19,21H2/t25-,26+/m0/s1
• InChIKey: WEVSUTDGYROBQH-IZZNHLLZSA-N
• XLogP: 9.27
• TPSA: 39.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene?

The IUPAC name of (1R,7S)-4-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene (CID 160512173) is (1R,7S)-4-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene.

What is the SMILES notation for (1R,7S)-4-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene?

The canonical SMILES for (1R,7S)-4-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene is c1ccc(C2(c3cccc(Oc4cccc(-n5cc6c(n5)[C@@H]5CC[C@H]6C5)c4)c3)c3ccccc3Sc3ccccc32)nc1.

What is the InChIKey of (1R,7S)-4-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene?

The InChIKey is WEVSUTDGYROBQH-IZZNHLLZSA-N. The full InChI is InChI=1S/C38H29N3OS/c1-3-15-34-32(13-1)38(36-17-5-6-20-39-36,33-14-2-4-16-35(33)43-34)27-9-7-11-29(22-27)42-30-12-8-10-28(23-30)41-24-31-25-18-19-26(21-25)37(31)40-41/h1-17,20,22-26H,18-19,21H2/t25-,26+/m0/s1.

What are the key properties of (1R,7S)-4-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene?

(1R,7S)-4-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene has a molecular weight of 575.74 g/mol, XLogP of 9.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,7S)-4-[3-[3-(9-pyridin-2-ylthioxanthen-9-yl)phenoxy]phenyl]-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene is sourced from PubChem (CID 160512173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).