12-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C46H27N3S — CID 154968447

About 12-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 154968447) has the molecular formula C46H27N3S and a molecular weight of 653.81 g/mol. Its IUPAC name is 12-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 154968447
• Molecular Formula: C46H27N3S
• Molecular Weight: 653.81 g/mol
• Exact Mass: 653.19
• IUPAC Name: 12-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc4c3sc3ccccc34)nc3ccccc23)cc1
• InChI: InChI=1S/C46H27N3S/c1-2-14-30(15-3-1)44-35-19-8-10-20-38(35)47-46(48-44)37-27-31(26-36-34-18-9-11-21-41(34)50-45(36)37)49-39-24-22-28-12-4-6-16-32(28)42(39)43-33-17-7-5-13-29(33)23-25-40(43)49/h1-27H
• InChIKey: FMKOYZDJTTZAIG-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.81
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 154968447) is 12-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2nc(-c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc4c3sc3ccccc34)nc3ccccc23)cc1.

What is the InChIKey of 12-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is FMKOYZDJTTZAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3S/c1-2-14-30(15-3-1)44-35-19-8-10-20-38(35)47-46(48-44)37-27-31(26-36-34-18-9-11-21-41(34)50-45(36)37)49-39-24-22-28-12-4-6-16-32(28)42(39)43-33-17-7-5-13-29(33)23-25-40(43)49/h1-27H.

What are the key properties of 12-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 653.81 g/mol, XLogP of 12.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4-phenylquinazolin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 154968447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).