5-[4-(4-dibenzothiophen-2-yl-5-ethyl-6-naphthalen-1-yl-1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole

C56H39N3OS — CID 166699851

About 5-[4-(4-dibenzothiophen-2-yl-5-ethyl-6-naphthalen-1-yl-1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole

5-[4-(4-dibenzothiophen-2-yl-5-ethyl-6-naphthalen-1-yl-1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole (PubChem CID 166699851) has the molecular formula C56H39N3OS and a molecular weight of 802.02 g/mol. Its IUPAC name is 5-[4-(4-dibenzothiophen-2-yl-5-ethyl-6-naphthalen-1-yl-1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-[4-(4-dibenzothiophen-2-yl-5-ethyl-6-naphthalen-1-yl-1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
• PubChem CID: 166699851
• Molecular Formula: C56H39N3OS
• Molecular Weight: 802.02 g/mol
• Exact Mass: 801.28
• IUPAC Name: 5-[4-(4-dibenzothiophen-2-yl-5-ethyl-6-naphthalen-1-yl-1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole
• SMILES: CCC1C(c2ccc3sc4ccccc4c3c2)N=C(c2cc(-n3c4ccccc4c4cc5ccccc5cc43)cc3c2oc2ccccc23)NC1c1cccc2ccccc12
• InChI: InChI=1S/C56H39N3OS/c1-2-38-53(36-26-27-52-45(29-36)42-21-9-12-25-51(42)61-52)57-56(58-54(38)43-22-13-17-33-14-5-6-18-39(33)43)47-32-37(31-46-41-20-8-11-24-50(41)60-55(46)47)59-48-23-10-7-19-40(48)44-28-34-15-3-4-16-35(34)30-49(44)59/h3-32,38,53-54H,2H2,1H3,(H,57,58)
• InChIKey: WDCZSRFKGIUWQK-UHFFFAOYSA-N
• XLogP: 15.22
• TPSA: 42.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.02
LogP ≤ 5	15.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-dibenzothiophen-2-yl-5-ethyl-6-naphthalen-1-yl-1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole?

The IUPAC name of 5-[4-(4-dibenzothiophen-2-yl-5-ethyl-6-naphthalen-1-yl-1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole (CID 166699851) is 5-[4-(4-dibenzothiophen-2-yl-5-ethyl-6-naphthalen-1-yl-1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole.

What is the SMILES notation for 5-[4-(4-dibenzothiophen-2-yl-5-ethyl-6-naphthalen-1-yl-1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole?

The canonical SMILES for 5-[4-(4-dibenzothiophen-2-yl-5-ethyl-6-naphthalen-1-yl-1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole is CCC1C(c2ccc3sc4ccccc4c3c2)N=C(c2cc(-n3c4ccccc4c4cc5ccccc5cc43)cc3c2oc2ccccc23)NC1c1cccc2ccccc12.

What is the InChIKey of 5-[4-(4-dibenzothiophen-2-yl-5-ethyl-6-naphthalen-1-yl-1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole?

The InChIKey is WDCZSRFKGIUWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3OS/c1-2-38-53(36-26-27-52-45(29-36)42-21-9-12-25-51(42)61-52)57-56(58-54(38)43-22-13-17-33-14-5-6-18-39(33)43)47-32-37(31-46-41-20-8-11-24-50(41)60-55(46)47)59-48-23-10-7-19-40(48)44-28-34-15-3-4-16-35(34)30-49(44)59/h3-32,38,53-54H,2H2,1H3,(H,57,58).

What are the key properties of 5-[4-(4-dibenzothiophen-2-yl-5-ethyl-6-naphthalen-1-yl-1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole?

5-[4-(4-dibenzothiophen-2-yl-5-ethyl-6-naphthalen-1-yl-1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole has a molecular weight of 802.02 g/mol, XLogP of 15.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-dibenzothiophen-2-yl-5-ethyl-6-naphthalen-1-yl-1,4,5,6-tetrahydropyrimidin-2-yl)dibenzofuran-2-yl]benzo[b]carbazole is sourced from PubChem (CID 166699851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).