9-[7-(3,4-dihydropyridin-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-2-methyl-3-(2-pyridin-2-ylphenyl)-1,2-dihydrocarbazole

C46H34N4S — CID 163618730

About 9-[7-(3,4-dihydropyridin-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-2-methyl-3-(2-pyridin-2-ylphenyl)-1,2-dihydrocarbazole

9-[7-(3,4-dihydropyridin-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-2-methyl-3-(2-pyridin-2-ylphenyl)-1,2-dihydrocarbazole (PubChem CID 163618730) has the molecular formula C46H34N4S and a molecular weight of 674.87 g/mol. Its IUPAC name is 9-[7-(3,4-dihydropyridin-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-2-methyl-3-(2-pyridin-2-ylphenyl)-1,2-dihydrocarbazole.

Molecular Properties

• Compound Name: 9-[7-(3,4-dihydropyridin-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-2-methyl-3-(2-pyridin-2-ylphenyl)-1,2-dihydrocarbazole
• PubChem CID: 163618730
• Molecular Formula: C46H34N4S
• Molecular Weight: 674.87 g/mol
• Exact Mass: 674.25
• IUPAC Name: 9-[7-(3,4-dihydropyridin-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-2-methyl-3-(2-pyridin-2-ylphenyl)-1,2-dihydrocarbazole
• SMILES: CC1Cc2c(c3ccccc3n2-c2ccc3sc4cc(C5=NC=CCC5)c(-c5ccccn5)cc4c3c2)C=C1c1ccccc1-c1ccccn1
• InChI: InChI=1S/C46H34N4S/c1-29-24-44-37(26-34(29)31-12-2-3-13-32(31)40-15-6-9-21-47-40)33-14-4-5-18-43(33)50(44)30-19-20-45-38(25-30)39-27-35(41-16-7-10-22-48-41)36(28-46(39)51-45)42-17-8-11-23-49-42/h2-7,9-16,18-23,25-29H,8,17,24H2,1H3
• InChIKey: HMGPWERRKHGTAQ-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 43.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.87
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[7-(3,4-dihydropyridin-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-2-methyl-3-(2-pyridin-2-ylphenyl)-1,2-dihydrocarbazole?

The IUPAC name of 9-[7-(3,4-dihydropyridin-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-2-methyl-3-(2-pyridin-2-ylphenyl)-1,2-dihydrocarbazole (CID 163618730) is 9-[7-(3,4-dihydropyridin-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-2-methyl-3-(2-pyridin-2-ylphenyl)-1,2-dihydrocarbazole.

What is the SMILES notation for 9-[7-(3,4-dihydropyridin-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-2-methyl-3-(2-pyridin-2-ylphenyl)-1,2-dihydrocarbazole?

The canonical SMILES for 9-[7-(3,4-dihydropyridin-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-2-methyl-3-(2-pyridin-2-ylphenyl)-1,2-dihydrocarbazole is CC1Cc2c(c3ccccc3n2-c2ccc3sc4cc(C5=NC=CCC5)c(-c5ccccn5)cc4c3c2)C=C1c1ccccc1-c1ccccn1.

What is the InChIKey of 9-[7-(3,4-dihydropyridin-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-2-methyl-3-(2-pyridin-2-ylphenyl)-1,2-dihydrocarbazole?

The InChIKey is HMGPWERRKHGTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4S/c1-29-24-44-37(26-34(29)31-12-2-3-13-32(31)40-15-6-9-21-47-40)33-14-4-5-18-43(33)50(44)30-19-20-45-38(25-30)39-27-35(41-16-7-10-22-48-41)36(28-46(39)51-45)42-17-8-11-23-49-42/h2-7,9-16,18-23,25-29H,8,17,24H2,1H3.

What are the key properties of 9-[7-(3,4-dihydropyridin-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-2-methyl-3-(2-pyridin-2-ylphenyl)-1,2-dihydrocarbazole?

9-[7-(3,4-dihydropyridin-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-2-methyl-3-(2-pyridin-2-ylphenyl)-1,2-dihydrocarbazole has a molecular weight of 674.87 g/mol, XLogP of 11.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-(3,4-dihydropyridin-2-yl)-8-pyridin-2-yldibenzothiophen-2-yl]-2-methyl-3-(2-pyridin-2-ylphenyl)-1,2-dihydrocarbazole is sourced from PubChem (CID 163618730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).