12-[3-(5-ethyl-7-naphthalen-2-yl-4-phenyl-5,6-dihydro-4H-1,3-diazepin-2-yl)dibenzothiophen-2-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

C55H39N3S — CID 155034716

About 12-[3-(5-ethyl-7-naphthalen-2-yl-4-phenyl-5,6-dihydro-4H-1,3-diazepin-2-yl)dibenzothiophen-2-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-[3-(5-ethyl-7-naphthalen-2-yl-4-phenyl-5,6-dihydro-4H-1,3-diazepin-2-yl)dibenzothiophen-2-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 155034716) has the molecular formula C55H39N3S and a molecular weight of 774.01 g/mol. Its IUPAC name is 12-[3-(5-ethyl-7-naphthalen-2-yl-4-phenyl-5,6-dihydro-4H-1,3-diazepin-2-yl)dibenzothiophen-2-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-[3-(5-ethyl-7-naphthalen-2-yl-4-phenyl-5,6-dihydro-4H-1,3-diazepin-2-yl)dibenzothiophen-2-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: 155034716
• Molecular Formula: C55H39N3S
• Molecular Weight: 774.01 g/mol
• Exact Mass: 773.29
• IUPAC Name: 12-[3-(5-ethyl-7-naphthalen-2-yl-4-phenyl-5,6-dihydro-4H-1,3-diazepin-2-yl)dibenzothiophen-2-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: CCC1CC(c2ccc3ccccc3c2)=NC(c2cc3sc4ccccc4c3cc2-n2c3cc4ccccc4cc3c3c4ccccc4ccc32)=NC1c1ccccc1
• InChI: InChI=1S/C55H39N3S/c1-2-34-30-47(41-25-24-35-14-6-7-18-38(35)28-41)56-55(57-54(34)37-16-4-3-5-17-37)46-33-52-44(43-22-12-13-23-51(43)59-52)32-50(46)58-48-27-26-36-15-10-11-21-42(36)53(48)45-29-39-19-8-9-20-40(39)31-49(45)58/h3-29,31-34,54H,2,30H2,1H3
• InChIKey: VNPPDQMIRBJCSU-UHFFFAOYSA-N
• XLogP: 15.02
• TPSA: 29.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.01
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[3-(5-ethyl-7-naphthalen-2-yl-4-phenyl-5,6-dihydro-4H-1,3-diazepin-2-yl)dibenzothiophen-2-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-[3-(5-ethyl-7-naphthalen-2-yl-4-phenyl-5,6-dihydro-4H-1,3-diazepin-2-yl)dibenzothiophen-2-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 155034716) is 12-[3-(5-ethyl-7-naphthalen-2-yl-4-phenyl-5,6-dihydro-4H-1,3-diazepin-2-yl)dibenzothiophen-2-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-[3-(5-ethyl-7-naphthalen-2-yl-4-phenyl-5,6-dihydro-4H-1,3-diazepin-2-yl)dibenzothiophen-2-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-[3-(5-ethyl-7-naphthalen-2-yl-4-phenyl-5,6-dihydro-4H-1,3-diazepin-2-yl)dibenzothiophen-2-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 CCC1CC(c2ccc3ccccc3c2)=NC(c2cc3sc4ccccc4c3cc2-n2c3cc4ccccc4cc3c3c4ccccc4ccc32)=NC1c1ccccc1.

What is the InChIKey of 12-[3-(5-ethyl-7-naphthalen-2-yl-4-phenyl-5,6-dihydro-4H-1,3-diazepin-2-yl)dibenzothiophen-2-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 VNPPDQMIRBJCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39N3S/c1-2-34-30-47(41-25-24-35-14-6-7-18-38(35)28-41)56-55(57-54(34)37-16-4-3-5-17-37)46-33-52-44(43-22-12-13-23-51(43)59-52)32-50(46)58-48-27-26-36-15-10-11-21-42(36)53(48)45-29-39-19-8-9-20-40(39)31-49(45)58/h3-29,31-34,54H,2,30H2,1H3.

What are the key properties of 12-[3-(5-ethyl-7-naphthalen-2-yl-4-phenyl-5,6-dihydro-4H-1,3-diazepin-2-yl)dibenzothiophen-2-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-[3-(5-ethyl-7-naphthalen-2-yl-4-phenyl-5,6-dihydro-4H-1,3-diazepin-2-yl)dibenzothiophen-2-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 774.01 g/mol, XLogP of 15.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(5-ethyl-7-naphthalen-2-yl-4-phenyl-5,6-dihydro-4H-1,3-diazepin-2-yl)dibenzothiophen-2-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 155034716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).