8-[2-[1,6-bis[5-(5,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1-benzofuran-2-yl]dibenzofuran-4-yl]-1-benzofuran-5-yl]-5,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C63H32N12O4 — CID 58099735

About 8-[2-[1,6-bis[5-(5,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1-benzofuran-2-yl]dibenzofuran-4-yl]-1-benzofuran-5-yl]-5,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[2-[1,6-bis[5-(5,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1-benzofuran-2-yl]dibenzofuran-4-yl]-1-benzofuran-5-yl]-5,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58099735) has the molecular formula C63H32N12O4 and a molecular weight of 1021.03 g/mol. Its IUPAC name is 8-[2-[1,6-bis[5-(5,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1-benzofuran-2-yl]dibenzofuran-4-yl]-1-benzofuran-5-yl]-5,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 8-[2-[1,6-bis[5-(5,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1-benzofuran-2-yl]dibenzofuran-4-yl]-1-benzofuran-5-yl]-5,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 58099735
• Molecular Formula: C63H32N12O4
• Molecular Weight: 1021.03 g/mol
• Exact Mass: 1020.27
• IUPAC Name: 8-[2-[1,6-bis[5-(5,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1-benzofuran-2-yl]dibenzofuran-4-yl]-1-benzofuran-5-yl]-5,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: c1cc(-c2cc3cc(-n4c5cnccc5c5ccnnc54)ccc3o2)c2oc3c(-c4cc5cc(-n6c7ncccc7c7ccnnc76)ccc5o4)ccc(-c4cc5cc(-n6c7cnccc7c7ccnnc76)ccc5o4)c3c2c1
• InChI: InChI=1S/C63H32N12O4/c1-3-46(55-29-34-26-37(7-12-52(34)77-55)74-50-32-65-21-15-40(50)43-17-23-68-71-62(43)74)58-48(4-1)57-45(54-28-33-25-36(6-11-51(33)76-54)73-49-31-64-20-14-39(49)42-16-22-67-70-61(42)73)9-10-47(59(57)79-58)56-30-35-27-38(8-13-53(35)78-56)75-60-41(5-2-19-66-60)44-18-24-69-72-63(44)75/h1-32H
• InChIKey: WHVVKCWAKJLUNL-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 183.36 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.03
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 8-[2-[1,6-bis[5-(5,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1-benzofuran-2-yl]dibenzofuran-4-yl]-1-benzofuran-5-yl]-5,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 8-[2-[1,6-bis[5-(5,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1-benzofuran-2-yl]dibenzofuran-4-yl]-1-benzofuran-5-yl]-5,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58099735) is 8-[2-[1,6-bis[5-(5,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1-benzofuran-2-yl]dibenzofuran-4-yl]-1-benzofuran-5-yl]-5,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 8-[2-[1,6-bis[5-(5,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1-benzofuran-2-yl]dibenzofuran-4-yl]-1-benzofuran-5-yl]-5,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 8-[2-[1,6-bis[5-(5,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1-benzofuran-2-yl]dibenzofuran-4-yl]-1-benzofuran-5-yl]-5,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1cc(-c2cc3cc(-n4c5cnccc5c5ccnnc54)ccc3o2)c2oc3c(-c4cc5cc(-n6c7ncccc7c7ccnnc76)ccc5o4)ccc(-c4cc5cc(-n6c7cnccc7c7ccnnc76)ccc5o4)c3c2c1.

What is the InChIKey of 8-[2-[1,6-bis[5-(5,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1-benzofuran-2-yl]dibenzofuran-4-yl]-1-benzofuran-5-yl]-5,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is WHVVKCWAKJLUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H32N12O4/c1-3-46(55-29-34-26-37(7-12-52(34)77-55)74-50-32-65-21-15-40(50)43-17-23-68-71-62(43)74)58-48(4-1)57-45(54-28-33-25-36(6-11-51(33)76-54)73-49-31-64-20-14-39(49)42-16-22-67-70-61(42)73)9-10-47(59(57)79-58)56-30-35-27-38(8-13-53(35)78-56)75-60-41(5-2-19-66-60)44-18-24-69-72-63(44)75/h1-32H.

What are the key properties of 8-[2-[1,6-bis[5-(5,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1-benzofuran-2-yl]dibenzofuran-4-yl]-1-benzofuran-5-yl]-5,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

8-[2-[1,6-bis[5-(5,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1-benzofuran-2-yl]dibenzofuran-4-yl]-1-benzofuran-5-yl]-5,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1021.03 g/mol, XLogP of 14.67, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[1,6-bis[5-(5,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-1-benzofuran-2-yl]dibenzofuran-4-yl]-1-benzofuran-5-yl]-5,6,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58099735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).