3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole

C90H50N8S4 — CID 166980225

About 3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole

3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole (PubChem CID 166980225) has the molecular formula C90H50N8S4 and a molecular weight of 1371.71 g/mol. Its IUPAC name is 3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole.

Molecular Properties

• Compound Name: 3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole
• PubChem CID: 166980225
• Molecular Formula: C90H50N8S4
• Molecular Weight: 1371.71 g/mol
• Exact Mass: 1370.30
• IUPAC Name: 3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4sc4c5ccc5sc6c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cccc6c54)c3)nc(-c3cccc4c3sc3c4ccc4c5cccc(-n6c7ccccc7c7ccccc76)c5sc43)n2)cc1
• InChI: InChI=1S/C90H50N8S4/c1-4-21-51(22-5-1)85-91-86(52-23-6-2-7-24-52)94-90(93-85)68-37-18-35-66-77-76(99-79(66)68)48-46-63-61-33-19-41-74(80(61)101-82(63)77)98-72-40-15-12-31-59(72)69-50-55(43-47-73(69)98)54-27-16-28-56(49-54)88-92-87(53-25-8-3-9-26-53)95-89(96-88)67-36-17-32-60-64-44-45-65-62-34-20-42-75(81(62)102-84(65)83(64)100-78(60)67)97-70-38-13-10-29-57(70)58-30-11-14-39-71(58)97/h1-50H
• InChIKey: LFCMIHPIVCGWPX-UHFFFAOYSA-N
• XLogP: 25.39
• TPSA: 87.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.71
LogP ≤ 5	25.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole?

The IUPAC name of 3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole (CID 166980225) is 3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole.

What is the SMILES notation for 3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole?

The canonical SMILES for 3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole is c1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4sc4c5ccc5sc6c(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cccc6c54)c3)nc(-c3cccc4c3sc3c4ccc4c5cccc(-n6c7ccccc7c7ccccc76)c5sc43)n2)cc1.

What is the InChIKey of 3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole?

The InChIKey is LFCMIHPIVCGWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H50N8S4/c1-4-21-51(22-5-1)85-91-86(52-23-6-2-7-24-52)94-90(93-85)68-37-18-35-66-77-76(99-79(66)68)48-46-63-61-33-19-41-74(80(61)101-82(63)77)98-72-40-15-12-31-59(72)69-50-55(43-47-73(69)98)54-27-16-28-56(49-54)88-92-87(53-25-8-3-9-26-53)95-89(96-88)67-36-17-32-60-64-44-45-65-62-34-20-42-75(81(62)102-84(65)83(64)100-78(60)67)97-70-38-13-10-29-57(70)58-30-11-14-39-71(58)97/h1-50H.

What are the key properties of 3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole?

3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole has a molecular weight of 1371.71 g/mol, XLogP of 25.39, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole is sourced from PubChem (CID 166980225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).