13-[9-[1-[3-[4-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridin-6-yl]carbazol-4-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene

C110H63N11S2 — CID 135243276

About 13-[9-[1-[3-[4-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridin-6-yl]carbazol-4-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene

13-[9-[1-[3-[4-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridin-6-yl]carbazol-4-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene (PubChem CID 135243276) has the molecular formula C110H63N11S2 and a molecular weight of 1602.92 g/mol. Its IUPAC name is 13-[9-[1-[3-[4-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridin-6-yl]carbazol-4-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene.

Molecular Properties

• Compound Name: 13-[9-[1-[3-[4-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridin-6-yl]carbazol-4-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene
• PubChem CID: 135243276
• Molecular Formula: C110H63N11S2
• Molecular Weight: 1602.92 g/mol
• Exact Mass: 1601.47
• IUPAC Name: 13-[9-[1-[3-[4-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridin-6-yl]carbazol-4-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4nccc5c4sc4ccc(-n6c7ccccc7c7c(-c8ccc9c(c8)c8sc%10ccccc%10c8c8c%10ccccc%10n(-c%10nc(-c%11ccccc%11)c%11ccccc%11n%10)c98)cccc76)cc45)cc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1
• InChI: InChI=1S/C110H63N11S2/c1-4-25-65(26-5-1)100-80-34-10-17-39-87(80)112-109(113-100)120-92-44-22-15-36-82(92)98-99-83-37-16-23-46-95(83)122-104(99)86-62-69(51-54-78(86)101(98)120)72-38-24-45-94-97(72)81-35-14-21-43-91(81)117(94)71-53-58-96-85(63-71)79-59-60-111-108(105(79)123-96)119-89-41-19-13-33-75(89)84-61-68(52-57-93(84)119)64-47-49-67(50-48-64)107-114-106(66-27-6-2-7-28-66)115-110(116-107)121-90-42-20-12-32-74(90)77-56-55-76-73-31-11-18-40-88(73)118(102(76)103(77)121)70-29-8-3-9-30-70/h1-63H
• InChIKey: XWFPXAIVJPMGDV-UHFFFAOYSA-N
• XLogP: 28.92
• TPSA: 101.99 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1602.92
LogP ≤ 5	28.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 13-[9-[1-[3-[4-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridin-6-yl]carbazol-4-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene?

The IUPAC name of 13-[9-[1-[3-[4-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridin-6-yl]carbazol-4-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene (CID 135243276) is 13-[9-[1-[3-[4-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridin-6-yl]carbazol-4-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene.

What is the SMILES notation for 13-[9-[1-[3-[4-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridin-6-yl]carbazol-4-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene?

The canonical SMILES for 13-[9-[1-[3-[4-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridin-6-yl]carbazol-4-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4nccc5c4sc4ccc(-n6c7ccccc7c7c(-c8ccc9c(c8)c8sc%10ccccc%10c8c8c%10ccccc%10n(-c%10nc(-c%11ccccc%11)c%11ccccc%11n%10)c98)cccc76)cc45)cc3)nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1.

What is the InChIKey of 13-[9-[1-[3-[4-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridin-6-yl]carbazol-4-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene?

The InChIKey is XWFPXAIVJPMGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H63N11S2/c1-4-25-65(26-5-1)100-80-34-10-17-39-87(80)112-109(113-100)120-92-44-22-15-36-82(92)98-99-83-37-16-23-46-95(83)122-104(99)86-62-69(51-54-78(86)101(98)120)72-38-24-45-94-97(72)81-35-14-21-43-91(81)117(94)71-53-58-96-85(63-71)79-59-60-111-108(105(79)123-96)119-89-41-19-13-33-75(89)84-61-68(52-57-93(84)119)64-47-49-67(50-48-64)107-114-106(66-27-6-2-7-28-66)115-110(116-107)121-90-42-20-12-32-74(90)77-56-55-76-73-31-11-18-40-88(73)118(102(76)103(77)121)70-29-8-3-9-30-70/h1-63H.

What are the key properties of 13-[9-[1-[3-[4-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridin-6-yl]carbazol-4-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene?

13-[9-[1-[3-[4-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridin-6-yl]carbazol-4-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene has a molecular weight of 1602.92 g/mol, XLogP of 28.92, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[9-[1-[3-[4-[4-phenyl-6-(11-phenylindolo[2,3-a]carbazol-12-yl)-1,3,5-triazin-2-yl]phenyl]carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridin-6-yl]carbazol-4-yl]-18-(4-phenylquinazolin-2-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11(16),12,14,19,21,23-undecaene is sourced from PubChem (CID 135243276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).