2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2-[6-(10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-phenylcarbazol-3-yl]-11-phenylindolo[3,2-b]carbazole;8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole

C231H141N15O2S3 — CID 160684403

About 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2-[6-(10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-phenylcarbazol-3-yl]-11-phenylindolo[3,2-b]carbazole;8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole

2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2-[6-(10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-phenylcarbazol-3-yl]-11-phenylindolo[3,2-b]carbazole;8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole (PubChem CID 160684403) has the molecular formula C231H141N15O2S3 and a molecular weight of 3254.97 g/mol. Its IUPAC name is 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2-[6-(10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-phenylcarbazol-3-yl]-11-phenylindolo[3,2-b]carbazole;8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2-[6-(10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-phenylcarbazol-3-yl]-11-phenylindolo[3,2-b]carbazole;8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
• PubChem CID: 160684403
• Molecular Formula: C231H141N15O2S3
• Molecular Weight: 3254.97 g/mol
• Exact Mass: 3252.06
• IUPAC Name: 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2-[6-(10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-phenylcarbazol-3-yl]-11-phenylindolo[3,2-b]carbazole;8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
• SMILES: CC1(C)c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)c5cc7c(cc5n6-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c5ccccc5n7-c5ccccc5)ccc3n4-c3ccccc3)cc2-c2cc3sc4ccccc4c3cc21.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5ccc6c(c5)c5cc(-c7ccc8oc9cc%10c(cc9c8c7)sc7ccccc7%10)ccc5n6-c5ccccc5)cc4c4cc5c(cc43)c3ccccc3n5-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5ccc6oc7ccc(-c8ccc9c(c8)c8cc%10sc%11ccccc%11c%10cc8n9-c8ccccc8)cc7c6c5)cc4c4cc5c(cc43)c3ccccc3n5-c3ccccc3)n2)cc1
• InChI: InChI=1S/C79H51N5S.2C76H45N5OS/c1-79(2)66-35-31-50(39-58(66)59-46-77-65(43-67(59)79)57-28-16-18-30-76(57)85-77)51-32-36-71-60(40-51)61-41-52(33-37-72(61)82(71)54-23-11-5-12-24-54)53-34-38-73-62(42-53)64-45-74-63(56-27-15-17-29-70(56)83(74)55-25-13-6-14-26-55)44-75(64)84(73)78-80-68(48-19-7-3-8-20-48)47-69(81-78)49-21-9-4-10-22-49;1-5-17-46(18-6-1)64-45-65(47-19-7-2-8-20-47)78-76(77-64)81-68-34-30-49(37-56(68)59-42-69-58(41-71(59)81)54-25-13-15-27-66(54)79(69)52-21-9-3-10-22-52)51-32-36-73-62(40-51)61-39-50(31-35-72(61)82-73)48-29-33-67-57(38-48)60-44-75-63(55-26-14-16-28-74(55)83-75)43-70(60)80(67)53-23-11-4-12-24-53;1-5-17-46(18-6-1)64-45-65(47-19-7-2-8-20-47)78-76(77-64)81-69-35-31-49(39-58(69)60-42-70-59(41-71(60)81)54-25-13-15-27-66(54)80(70)53-23-11-4-12-24-53)48-29-33-67-56(37-48)57-38-50(30-34-68(57)79(67)52-21-9-3-10-22-52)51-32-36-72-61(40-51)62-44-75-63(43-73(62)82-72)55-26-14-16-28-74(55)83-75/h3-47H,1-2H3;2*1-45H
• InChIKey: ROOJQOHDIKHZHT-UHFFFAOYSA-N
• XLogP: 62.52
• TPSA: 147.99 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 251
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3254.97
LogP ≤ 5	62.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2-[6-(10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-phenylcarbazol-3-yl]-11-phenylindolo[3,2-b]carbazole;8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole?

The IUPAC name of 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2-[6-(10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-phenylcarbazol-3-yl]-11-phenylindolo[3,2-b]carbazole;8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole (CID 160684403) is 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2-[6-(10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-phenylcarbazol-3-yl]-11-phenylindolo[3,2-b]carbazole;8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole.

What is the SMILES notation for 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2-[6-(10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-phenylcarbazol-3-yl]-11-phenylindolo[3,2-b]carbazole;8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole?

The canonical SMILES for 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2-[6-(10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-phenylcarbazol-3-yl]-11-phenylindolo[3,2-b]carbazole;8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole is CC1(C)c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)c5cc7c(cc5n6-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c5ccccc5n7-c5ccccc5)ccc3n4-c3ccccc3)cc2-c2cc3sc4ccccc4c3cc21.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5ccc6c(c5)c5cc(-c7ccc8oc9cc%10c(cc9c8c7)sc7ccccc7%10)ccc5n6-c5ccccc5)cc4c4cc5c(cc43)c3ccccc3n5-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccc(-c5ccc6oc7ccc(-c8ccc9c(c8)c8cc%10sc%11ccccc%11c%10cc8n9-c8ccccc8)cc7c6c5)cc4c4cc5c(cc43)c3ccccc3n5-c3ccccc3)n2)cc1.

What is the InChIKey of 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2-[6-(10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-phenylcarbazol-3-yl]-11-phenylindolo[3,2-b]carbazole;8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole?

The InChIKey is ROOJQOHDIKHZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H51N5S.2C76H45N5OS/c1-79(2)66-35-31-50(39-58(66)59-46-77-65(43-67(59)79)57-28-16-18-30-76(57)85-77)51-32-36-71-60(40-51)61-41-52(33-37-72(61)82(71)54-23-11-5-12-24-54)53-34-38-73-62(42-53)64-45-74-63(56-27-15-17-29-70(56)83(74)55-25-13-6-14-26-55)44-75(64)84(73)78-80-68(48-19-7-3-8-20-48)47-69(81-78)49-21-9-4-10-22-49;1-5-17-46(18-6-1)64-45-65(47-19-7-2-8-20-47)78-76(77-64)81-68-34-30-49(37-56(68)59-42-69-58(41-71(59)81)54-25-13-15-27-66(54)79(69)52-21-9-3-10-22-52)51-32-36-73-62(40-51)61-39-50(31-35-72(61)82-73)48-29-33-67-57(38-48)60-44-75-63(55-26-14-16-28-74(55)83-75)43-70(60)80(67)53-23-11-4-12-24-53;1-5-17-46(18-6-1)64-45-65(47-19-7-2-8-20-47)78-76(77-64)81-69-35-31-49(39-58(69)60-42-70-59(41-71(60)81)54-25-13-15-27-66(54)80(70)53-23-11-4-12-24-53)48-29-33-67-56(37-48)57-38-50(30-34-68(57)79(67)52-21-9-3-10-22-52)51-32-36-72-61(40-51)62-44-75-63(43-73(62)82-72)55-26-14-16-28-74(55)83-75/h3-47H,1-2H3;2*1-45H.

What are the key properties of 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2-[6-(10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-phenylcarbazol-3-yl]-11-phenylindolo[3,2-b]carbazole;8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole?

2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2-[6-(10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-phenylcarbazol-3-yl]-11-phenylindolo[3,2-b]carbazole;8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 3254.97 g/mol, XLogP of 62.52, 21 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(11,11-dimethylfluoreno[3,2-b][1]benzothiol-8-yl)-9-phenylcarbazol-3-yl]-5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazole;5-(4,6-diphenylpyrimidin-2-yl)-2-[6-(10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-yl)-9-phenylcarbazol-3-yl]-11-phenylindolo[3,2-b]carbazole;8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 160684403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).