8-[3-methyl-5-[1,3,7,9-tetramethyl-8-[3-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]-2-(2,4,6-trimethylphenyl)dibenzofuran-4-yl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C54H42N10O — CID 58099642

About 8-[3-methyl-5-[1,3,7,9-tetramethyl-8-[3-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]-2-(2,4,6-trimethylphenyl)dibenzofuran-4-yl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

8-[3-methyl-5-[1,3,7,9-tetramethyl-8-[3-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]-2-(2,4,6-trimethylphenyl)dibenzofuran-4-yl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 58099642) has the molecular formula C54H42N10O and a molecular weight of 847.00 g/mol. Its IUPAC name is 8-[3-methyl-5-[1,3,7,9-tetramethyl-8-[3-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]-2-(2,4,6-trimethylphenyl)dibenzofuran-4-yl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

• Compound Name: 8-[3-methyl-5-[1,3,7,9-tetramethyl-8-[3-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]-2-(2,4,6-trimethylphenyl)dibenzofuran-4-yl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• PubChem CID: 58099642
• Molecular Formula: C54H42N10O
• Molecular Weight: 847.00 g/mol
• Exact Mass: 846.35
• IUPAC Name: 8-[3-methyl-5-[1,3,7,9-tetramethyl-8-[3-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]-2-(2,4,6-trimethylphenyl)dibenzofuran-4-yl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• SMILES: Cc1cc(-c2c(C)c(-c3c(C)cc(C)cc3C)c(C)c3c2oc2cc(C)c(-c4cccc(-n5c6cncnc6c6ncncc65)c4)c(C)c23)cc(-n2c3cncnc3c3ncncc32)c1
• InChI: InChI=1S/C54H42N10O/c1-27-12-29(3)44(30(4)13-27)46-33(7)47(36-14-28(2)15-38(18-36)64-41-21-57-25-61-52(41)53-42(64)22-58-26-62-53)54-49(34(46)8)48-32(6)45(31(5)16-43(48)65-54)35-10-9-11-37(17-35)63-39-19-55-23-59-50(39)51-40(63)20-56-24-60-51/h9-26H,1-8H3
• InChIKey: QLUKDFUZXMPNME-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 126.12 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.00
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[3-methyl-5-[1,3,7,9-tetramethyl-8-[3-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]-2-(2,4,6-trimethylphenyl)dibenzofuran-4-yl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The IUPAC name of 8-[3-methyl-5-[1,3,7,9-tetramethyl-8-[3-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]-2-(2,4,6-trimethylphenyl)dibenzofuran-4-yl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 58099642) is 8-[3-methyl-5-[1,3,7,9-tetramethyl-8-[3-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]-2-(2,4,6-trimethylphenyl)dibenzofuran-4-yl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

What is the SMILES notation for 8-[3-methyl-5-[1,3,7,9-tetramethyl-8-[3-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]-2-(2,4,6-trimethylphenyl)dibenzofuran-4-yl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The canonical SMILES for 8-[3-methyl-5-[1,3,7,9-tetramethyl-8-[3-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]-2-(2,4,6-trimethylphenyl)dibenzofuran-4-yl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is Cc1cc(-c2c(C)c(-c3c(C)cc(C)cc3C)c(C)c3c2oc2cc(C)c(-c4cccc(-n5c6cncnc6c6ncncc65)c4)c(C)c23)cc(-n2c3cncnc3c3ncncc32)c1.

What is the InChIKey of 8-[3-methyl-5-[1,3,7,9-tetramethyl-8-[3-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]-2-(2,4,6-trimethylphenyl)dibenzofuran-4-yl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The InChIKey is QLUKDFUZXMPNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N10O/c1-27-12-29(3)44(30(4)13-27)46-33(7)47(36-14-28(2)15-38(18-36)64-41-21-57-25-61-52(41)53-42(64)22-58-26-62-53)54-49(34(46)8)48-32(6)45(31(5)16-43(48)65-54)35-10-9-11-37(17-35)63-39-19-55-23-59-50(39)51-40(63)20-56-24-60-51/h9-26H,1-8H3.

What are the key properties of 8-[3-methyl-5-[1,3,7,9-tetramethyl-8-[3-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]-2-(2,4,6-trimethylphenyl)dibenzofuran-4-yl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

8-[3-methyl-5-[1,3,7,9-tetramethyl-8-[3-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]-2-(2,4,6-trimethylphenyl)dibenzofuran-4-yl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 847.00 g/mol, XLogP of 12.41, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-methyl-5-[1,3,7,9-tetramethyl-8-[3-(3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-yl)phenyl]-2-(2,4,6-trimethylphenyl)dibenzofuran-4-yl]phenyl]-3,5,8,11,13-pentazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 58099642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).