12-[3-(4-dibenzothiophen-1-yl-5-ethyl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl)naphtho[2,3-b][1]benzothiol-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C64H41N3S2 — CID 155034949

About 12-[3-(4-dibenzothiophen-1-yl-5-ethyl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl)naphtho[2,3-b][1]benzothiol-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[3-(4-dibenzothiophen-1-yl-5-ethyl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl)naphtho[2,3-b][1]benzothiol-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 155034949) has the molecular formula C64H41N3S2 and a molecular weight of 916.19 g/mol. Its IUPAC name is 12-[3-(4-dibenzothiophen-1-yl-5-ethyl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl)naphtho[2,3-b][1]benzothiol-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[3-(4-dibenzothiophen-1-yl-5-ethyl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl)naphtho[2,3-b][1]benzothiol-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• PubChem CID: 155034949
• Molecular Formula: C64H41N3S2
• Molecular Weight: 916.19 g/mol
• Exact Mass: 915.27
• IUPAC Name: 12-[3-(4-dibenzothiophen-1-yl-5-ethyl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl)naphtho[2,3-b][1]benzothiol-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• SMILES: CCC1C(c2cccc3ccccc23)=NC(c2cc3sc4cc5ccccc5cc4c3cc2-n2c3cc4ccccc4cc3c3cc4ccccc4cc32)=NC1c1cccc2sc3ccccc3c12
• InChI: InChI=1S/C64H41N3S2/c1-2-44-62(46-25-13-22-37-15-9-10-23-45(37)46)65-64(66-63(44)48-26-14-28-58-61(48)47-24-11-12-27-57(47)68-58)53-36-60-52(51-31-40-18-5-8-21-43(40)34-59(51)69-60)35-56(53)67-54-32-41-19-6-3-16-38(41)29-49(54)50-30-39-17-4-7-20-42(39)33-55(50)67/h3-36,44,63H,2H2,1H3
• InChIKey: WQLLSKQHTSINCT-UHFFFAOYSA-N
• XLogP: 18.15
• TPSA: 29.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.19
LogP ≤ 5	18.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4-dibenzothiophen-1-yl-5-ethyl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl)naphtho[2,3-b][1]benzothiol-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The IUPAC name of 12-[3-(4-dibenzothiophen-1-yl-5-ethyl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl)naphtho[2,3-b][1]benzothiol-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 155034949) is 12-[3-(4-dibenzothiophen-1-yl-5-ethyl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl)naphtho[2,3-b][1]benzothiol-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

What is the SMILES notation for 12-[3-(4-dibenzothiophen-1-yl-5-ethyl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl)naphtho[2,3-b][1]benzothiol-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The canonical SMILES for 12-[3-(4-dibenzothiophen-1-yl-5-ethyl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl)naphtho[2,3-b][1]benzothiol-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is CCC1C(c2cccc3ccccc23)=NC(c2cc3sc4cc5ccccc5cc4c3cc2-n2c3cc4ccccc4cc3c3cc4ccccc4cc32)=NC1c1cccc2sc3ccccc3c12.

What is the InChIKey of 12-[3-(4-dibenzothiophen-1-yl-5-ethyl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl)naphtho[2,3-b][1]benzothiol-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The InChIKey is WQLLSKQHTSINCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41N3S2/c1-2-44-62(46-25-13-22-37-15-9-10-23-45(37)46)65-64(66-63(44)48-26-14-28-58-61(48)47-24-11-12-27-57(47)68-58)53-36-60-52(51-31-40-18-5-8-21-43(40)34-59(51)69-60)35-56(53)67-54-32-41-19-6-3-16-38(41)29-49(54)50-30-39-17-4-7-20-42(39)33-55(50)67/h3-36,44,63H,2H2,1H3.

What are the key properties of 12-[3-(4-dibenzothiophen-1-yl-5-ethyl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl)naphtho[2,3-b][1]benzothiol-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

12-[3-(4-dibenzothiophen-1-yl-5-ethyl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl)naphtho[2,3-b][1]benzothiol-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 916.19 g/mol, XLogP of 18.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(4-dibenzothiophen-1-yl-5-ethyl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl)naphtho[2,3-b][1]benzothiol-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 155034949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).