8-[2,4,5-trimethyl-1-[2-[4-[2,3,5-trimethyl-4-(3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)pyrrol-1-yl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]pyrrol-3-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C58H42N8S2 — CID 58059125

About 8-[2,4,5-trimethyl-1-[2-[4-[2,3,5-trimethyl-4-(3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)pyrrol-1-yl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]pyrrol-3-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[2,4,5-trimethyl-1-[2-[4-[2,3,5-trimethyl-4-(3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)pyrrol-1-yl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]pyrrol-3-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58059125) has the molecular formula C58H42N8S2 and a molecular weight of 915.16 g/mol. Its IUPAC name is 8-[2,4,5-trimethyl-1-[2-[4-[2,3,5-trimethyl-4-(3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)pyrrol-1-yl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]pyrrol-3-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 8-[2,4,5-trimethyl-1-[2-[4-[2,3,5-trimethyl-4-(3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)pyrrol-1-yl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]pyrrol-3-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 58059125
• Molecular Formula: C58H42N8S2
• Molecular Weight: 915.16 g/mol
• Exact Mass: 914.30
• IUPAC Name: 8-[2,4,5-trimethyl-1-[2-[4-[2,3,5-trimethyl-4-(3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)pyrrol-1-yl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]pyrrol-3-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: Cc1c(-n2c3ccncc3c3cccnc32)c(C)n(-c2cc(-c3cc(-n4c(C)c(C)c(-n5c6cccnc6c6cccnc65)c4C)c4sc5ccccc5c4c3)cc3c2sc2ccccc23)c1C
• InChI: InChI=1S/C58H42N8S2/c1-31-33(3)63(35(5)53(31)65-46-21-25-59-30-45(46)41-16-11-23-61-57(41)65)48-28-37(26-43-39-14-7-9-19-50(39)67-55(43)48)38-27-44-40-15-8-10-20-51(40)68-56(44)49(29-38)64-34(4)32(2)54(36(64)6)66-47-18-13-22-60-52(47)42-17-12-24-62-58(42)66/h7-30H,1-6H3
• InChIKey: FHWNTPWVLUEKBF-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 71.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.16
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-[2,4,5-trimethyl-1-[2-[4-[2,3,5-trimethyl-4-(3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)pyrrol-1-yl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]pyrrol-3-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 8-[2,4,5-trimethyl-1-[2-[4-[2,3,5-trimethyl-4-(3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)pyrrol-1-yl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]pyrrol-3-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58059125) is 8-[2,4,5-trimethyl-1-[2-[4-[2,3,5-trimethyl-4-(3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)pyrrol-1-yl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]pyrrol-3-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 8-[2,4,5-trimethyl-1-[2-[4-[2,3,5-trimethyl-4-(3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)pyrrol-1-yl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]pyrrol-3-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 8-[2,4,5-trimethyl-1-[2-[4-[2,3,5-trimethyl-4-(3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)pyrrol-1-yl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]pyrrol-3-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1c(-n2c3ccncc3c3cccnc32)c(C)n(-c2cc(-c3cc(-n4c(C)c(C)c(-n5c6cccnc6c6cccnc65)c4C)c4sc5ccccc5c4c3)cc3c2sc2ccccc23)c1C.

What is the InChIKey of 8-[2,4,5-trimethyl-1-[2-[4-[2,3,5-trimethyl-4-(3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)pyrrol-1-yl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]pyrrol-3-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is FHWNTPWVLUEKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42N8S2/c1-31-33(3)63(35(5)53(31)65-46-21-25-59-30-45(46)41-16-11-23-61-57(41)65)48-28-37(26-43-39-14-7-9-19-50(39)67-55(43)48)38-27-44-40-15-8-10-20-51(40)68-56(44)49(29-38)64-34(4)32(2)54(36(64)6)66-47-18-13-22-60-52(47)42-17-12-24-62-58(42)66/h7-30H,1-6H3.

What are the key properties of 8-[2,4,5-trimethyl-1-[2-[4-[2,3,5-trimethyl-4-(3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)pyrrol-1-yl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]pyrrol-3-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

8-[2,4,5-trimethyl-1-[2-[4-[2,3,5-trimethyl-4-(3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)pyrrol-1-yl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]pyrrol-3-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 915.16 g/mol, XLogP of 15.30, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2,4,5-trimethyl-1-[2-[4-[2,3,5-trimethyl-4-(3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)pyrrol-1-yl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]pyrrol-3-yl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58059125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).