6-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-4-yl]carbazol-3-yl]-4,12-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C88H50N12O2 — CID 58099626

About 6-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-4-yl]carbazol-3-yl]-4,12-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

6-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-4-yl]carbazol-3-yl]-4,12-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58099626) has the molecular formula C88H50N12O2 and a molecular weight of 1307.45 g/mol. Its IUPAC name is 6-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-4-yl]carbazol-3-yl]-4,12-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 6-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-4-yl]carbazol-3-yl]-4,12-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 58099626
• Molecular Formula: C88H50N12O2
• Molecular Weight: 1307.45 g/mol
• Exact Mass: 1306.42
• IUPAC Name: 6-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-4-yl]carbazol-3-yl]-4,12-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: c1ccc(-c2ccccc2-c2ccc3c(c2)c2cc(-c4ccccc4-c4ccccn4)ccc2n3-c2ccc3oc4c(-n5c6ccccc6c6cc(-c7cc(-n8c9cccnc9c9ncccc98)nc8c7oc7ccc(-n9c%10cccnc%10c%10ncccc%109)nc78)ccc65)cccc4c3c2)nc1
• InChI: InChI=1S/C88H50N12O2/c1-3-18-57(66-22-7-9-40-89-66)55(16-1)51-30-34-69-63(46-51)64-47-52(56-17-2-4-19-58(56)67-23-8-10-41-90-67)31-35-70(64)97(69)54-33-37-77-65(49-54)60-21-11-25-76(87(60)101-77)98-68-24-6-5-20-59(68)62-48-53(32-36-71(62)98)61-50-80(100-74-28-14-44-93-83(74)84-75(100)29-15-45-94-84)96-86-85-78(102-88(61)86)38-39-79(95-85)99-72-26-12-42-91-81(72)82-73(99)27-13-43-92-82/h1-50H
• InChIKey: SPHNBNUDADCCJE-UHFFFAOYSA-N
• XLogP: 21.37
• TPSA: 149.12 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.45
LogP ≤ 5	21.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-4-yl]carbazol-3-yl]-4,12-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 6-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-4-yl]carbazol-3-yl]-4,12-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58099626) is 6-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-4-yl]carbazol-3-yl]-4,12-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 6-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-4-yl]carbazol-3-yl]-4,12-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 6-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-4-yl]carbazol-3-yl]-4,12-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc(-c2ccccc2-c2ccc3c(c2)c2cc(-c4ccccc4-c4ccccn4)ccc2n3-c2ccc3oc4c(-n5c6ccccc6c6cc(-c7cc(-n8c9cccnc9c9ncccc98)nc8c7oc7ccc(-n9c%10cccnc%10c%10ncccc%109)nc78)ccc65)cccc4c3c2)nc1.

What is the InChIKey of 6-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-4-yl]carbazol-3-yl]-4,12-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is SPHNBNUDADCCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H50N12O2/c1-3-18-57(66-22-7-9-40-89-66)55(16-1)51-30-34-69-63(46-51)64-47-52(56-17-2-4-19-58(56)67-23-8-10-41-90-67)31-35-70(64)97(69)54-33-37-77-65(49-54)60-21-11-25-76(87(60)101-77)98-68-24-6-5-20-59(68)62-48-53(32-36-71(62)98)61-50-80(100-74-28-14-44-93-83(74)84-75(100)29-15-45-94-84)96-86-85-78(102-88(61)86)38-39-79(95-85)99-72-26-12-42-91-81(72)82-73(99)27-13-43-92-82/h1-50H.

What are the key properties of 6-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-4-yl]carbazol-3-yl]-4,12-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

6-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-4-yl]carbazol-3-yl]-4,12-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1307.45 g/mol, XLogP of 21.37, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[9-[8-[3,6-bis(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-4-yl]carbazol-3-yl]-4,12-bis(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58099626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).