4-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C105H64N14OS2 — CID 118446292

About 4-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

4-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 118446292) has the molecular formula C105H64N14OS2 and a molecular weight of 1601.90 g/mol. Its IUPAC name is 4-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

• Compound Name: 4-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• PubChem CID: 118446292
• Molecular Formula: C105H64N14OS2
• Molecular Weight: 1601.90 g/mol
• Exact Mass: 1600.48
• IUPAC Name: 4-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• SMILES: Cc1c(-c2cnccn2)cccc1-c1cccc(-n2c3cnc(-c4cccc(-c5ccc6sc7c8cc(-c9cccc(-c%10cc(-c%11nccc(-c%12ccccc%12)n%11)c%11oc%12c(-c%13nccc(-c%14ccccc%14)n%13)cc(-c%13cccnc%13-c%13ccccn%13)cc%12c%11c%10)c9)ccc8sc7c6c5)c4)cc3c3cc(-c4cccnc4-c4cnccn4)ncc32)c1C
• InChI: InChI=1S/C105H64N14OS2/c1-61-73(25-13-27-75(61)91-57-106-43-45-109-91)74-26-14-31-93(62(74)2)119-94-59-115-89(55-78(94)79-56-90(116-60-95(79)119)77-29-16-40-112-99(77)92-58-107-44-46-110-92)70-24-12-22-66(48-70)69-33-35-97-83(50-69)103-102(122-97)82-49-68(32-34-96(82)121-103)65-21-11-23-67(47-65)71-51-80-81-53-72(76-28-15-39-111-98(76)88-30-9-10-38-108-88)54-85(105-114-42-37-87(118-105)64-19-7-4-8-20-64)101(81)120-100(80)84(52-71)104-113-41-36-86(117-104)63-17-5-3-6-18-63/h3-60H,1-2H3
• InChIKey: NQRXWGWWTWFIFH-UHFFFAOYSA-N
• XLogP: 26.36
• TPSA: 185.64 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1601.90
LogP ≤ 5	26.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The IUPAC name of 4-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 118446292) is 4-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

What is the SMILES notation for 4-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The canonical SMILES for 4-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is Cc1c(-c2cnccn2)cccc1-c1cccc(-n2c3cnc(-c4cccc(-c5ccc6sc7c8cc(-c9cccc(-c%10cc(-c%11nccc(-c%12ccccc%12)n%11)c%11oc%12c(-c%13nccc(-c%14ccccc%14)n%13)cc(-c%13cccnc%13-c%13ccccn%13)cc%12c%11c%10)c9)ccc8sc7c6c5)c4)cc3c3cc(-c4cccnc4-c4cnccn4)ncc32)c1C.

What is the InChIKey of 4-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The InChIKey is NQRXWGWWTWFIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H64N14OS2/c1-61-73(25-13-27-75(61)91-57-106-43-45-109-91)74-26-14-31-93(62(74)2)119-94-59-115-89(55-78(94)79-56-90(116-60-95(79)119)77-29-16-40-112-99(77)92-58-107-44-46-110-92)70-24-12-22-66(48-70)69-33-35-97-83(50-69)103-102(122-97)82-49-68(32-34-96(82)121-103)65-21-11-23-67(47-65)71-51-80-81-53-72(76-28-15-39-111-98(76)88-30-9-10-38-108-88)54-85(105-114-42-37-87(118-105)64-19-7-4-8-20-64)101(81)120-100(80)84(52-71)104-113-41-36-86(117-104)63-17-5-3-6-18-63/h3-60H,1-2H3.

What are the key properties of 4-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

4-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 1601.90 g/mol, XLogP of 26.36, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 118446292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).