12-[11-[(4R)-4-dibenzothiophen-4-yl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C62H37N3S2 — CID 155039962

About 12-[11-[(4R)-4-dibenzothiophen-4-yl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[11-[(4R)-4-dibenzothiophen-4-yl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 155039962) has the molecular formula C62H37N3S2 and a molecular weight of 888.13 g/mol. Its IUPAC name is 12-[11-[(4R)-4-dibenzothiophen-4-yl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[11-[(4R)-4-dibenzothiophen-4-yl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• PubChem CID: 155039962
• Molecular Formula: C62H37N3S2
• Molecular Weight: 888.13 g/mol
• Exact Mass: 887.24
• IUPAC Name: 12-[11-[(4R)-4-dibenzothiophen-4-yl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• SMILES: c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1ccc2sc3ccc4ccccc4c3c2c1C1=N[C@@H](c2cccc3c2sc2ccccc23)CC(c2cccc3ccccc23)=N1
• InChI: InChI=1S/C62H37N3S2/c1-2-17-40-34-53-48(33-39(40)16-1)57-42-20-7-4-14-37(42)27-29-51(57)65(53)52-30-32-56-60(58-43-21-8-5-15-38(43)28-31-55(58)66-56)59(52)62-63-49(44-23-11-18-36-13-3-6-19-41(36)44)35-50(64-62)47-25-12-24-46-45-22-9-10-26-54(45)67-61(46)47/h1-34,50H,35H2/t50-/m1/s1
• InChIKey: YJBKETYOBKIYLC-VCZQVZGSSA-N
• XLogP: 17.51
• TPSA: 29.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.13
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[11-[(4R)-4-dibenzothiophen-4-yl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The IUPAC name of 12-[11-[(4R)-4-dibenzothiophen-4-yl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 155039962) is 12-[11-[(4R)-4-dibenzothiophen-4-yl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

What is the SMILES notation for 12-[11-[(4R)-4-dibenzothiophen-4-yl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The canonical SMILES for 12-[11-[(4R)-4-dibenzothiophen-4-yl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1ccc2sc3ccc4ccccc4c3c2c1C1=N[C@@H](c2cccc3c2sc2ccccc23)CC(c2cccc3ccccc23)=N1.

What is the InChIKey of 12-[11-[(4R)-4-dibenzothiophen-4-yl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The InChIKey is YJBKETYOBKIYLC-VCZQVZGSSA-N. The full InChI is InChI=1S/C62H37N3S2/c1-2-17-40-34-53-48(33-39(40)16-1)57-42-20-7-4-14-37(42)27-29-51(57)65(53)52-30-32-56-60(58-43-21-8-5-15-38(43)28-31-55(58)66-56)59(52)62-63-49(44-23-11-18-36-13-3-6-19-41(36)44)35-50(64-62)47-25-12-24-46-45-22-9-10-26-54(45)67-61(46)47/h1-34,50H,35H2/t50-/m1/s1.

What are the key properties of 12-[11-[(4R)-4-dibenzothiophen-4-yl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

12-[11-[(4R)-4-dibenzothiophen-4-yl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 888.13 g/mol, XLogP of 17.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[11-[(4R)-4-dibenzothiophen-4-yl-6-naphthalen-1-yl-4,5-dihydropyrimidin-2-yl]naphtho[2,1-b][1]benzothiol-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 155039962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).