6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline

C49H35N3S2 — CID 155019037

About 6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline

6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline (PubChem CID 155019037) has the molecular formula C49H35N3S2 and a molecular weight of 729.97 g/mol. Its IUPAC name is 6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

• Compound Name: 6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline
• PubChem CID: 155019037
• Molecular Formula: C49H35N3S2
• Molecular Weight: 729.97 g/mol
• Exact Mass: 729.23
• IUPAC Name: 6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline
• SMILES: C1=CC2=c3sc4ccccc4c3=C(c3ccc(C4N=C(c5ccccc5)C=C(c5ccc(-c6cccc7c8c(sc67)CCC=C8)cc5)N4)cc3)NC2C=C1
• InChI: InChI=1S/C49H35N3S2/c1-2-11-31(12-3-1)41-29-42(32-23-21-30(22-24-32)35-16-10-17-37-36-13-5-8-19-43(36)53-47(35)37)52-49(51-41)34-27-25-33(26-28-34)46-45-39-15-6-9-20-44(39)54-48(45)38-14-4-7-18-40(38)50-46/h1-7,9-18,20-29,40,49-50,52H,8,19H2
• InChIKey: NIWSIVJXCPMDBB-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 36.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.97
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline?

The IUPAC name of 6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline (CID 155019037) is 6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline.

What is the SMILES notation for 6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline?

The canonical SMILES for 6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline is C1=CC2=c3sc4ccccc4c3=C(c3ccc(C4N=C(c5ccccc5)C=C(c5ccc(-c6cccc7c8c(sc67)CCC=C8)cc5)N4)cc3)NC2C=C1.

What is the InChIKey of 6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline?

The InChIKey is NIWSIVJXCPMDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3S2/c1-2-11-31(12-3-1)41-29-42(32-23-21-30(22-24-32)35-16-10-17-37-36-13-5-8-19-43(36)53-47(35)37)52-49(51-41)34-27-25-33(26-28-34)46-45-39-15-6-9-20-44(39)54-48(45)38-14-4-7-18-40(38)50-46/h1-7,9-18,20-29,40,49-50,52H,8,19H2.

What are the key properties of 6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline?

6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 729.97 g/mol, XLogP of 10.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 155019037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).