12-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-(2-pyrazin-2-yl-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C105H66N14OS2 — CID 123915922

About 12-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-(2-pyrazin-2-yl-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

12-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-(2-pyrazin-2-yl-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 123915922) has the molecular formula C105H66N14OS2 and a molecular weight of 1603.91 g/mol. Its IUPAC name is 12-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-(2-pyrazin-2-yl-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

• Compound Name: 12-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-(2-pyrazin-2-yl-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
• PubChem CID: 123915922
• Molecular Formula: C105H66N14OS2
• Molecular Weight: 1603.91 g/mol
• Exact Mass: 1602.50
• IUPAC Name: 12-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-(2-pyrazin-2-yl-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
• SMILES: Cc1c(-c2cnccn2)cccc1-c1cccc(-n2c3cnc(-c4cccnc4-c4cnccn4)cc3c3cc(-c4cccc(-c5ccc6c(c5)C5Sc7ccc(-c8cccc(-c9cc(-c%10nccc(-c%11ccccc%11)n%10)c%10oc%11c(-c%12nccc(-c%13ccccc%13)n%12)cc(-c%12cccnc%12-c%12ccccn%12)cc%11c%10c9)c8)cc7C5S6)c4)cnc32)c1C
• InChI: InChI=1S/C105H66N14OS2/c1-61-74(25-13-27-76(61)91-58-106-43-45-109-91)75-26-14-31-93(62(75)2)119-94-60-115-90(78-29-16-40-112-98(78)92-59-107-44-46-110-92)56-79(94)82-55-73(57-116-105(82)119)68-24-12-22-66(48-68)70-33-35-96-84(50-70)102-101(122-96)83-49-69(32-34-95(83)121-102)65-21-11-23-67(47-65)71-51-80-81-53-72(77-28-15-39-111-97(77)89-30-9-10-38-108-89)54-86(104-114-42-37-88(118-104)64-19-7-4-8-20-64)100(81)120-99(80)85(52-71)103-113-41-36-87(117-103)63-17-5-3-6-18-63/h3-60,101-102H,1-2H3
• InChIKey: QQADNMFIMPKYTH-UHFFFAOYSA-N
• XLogP: 25.77
• 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	1603.91
LogP ≤ 5	25.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 12-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-(2-pyrazin-2-yl-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

The IUPAC name of 12-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-(2-pyrazin-2-yl-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 123915922) is 12-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-(2-pyrazin-2-yl-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

What is the SMILES notation for 12-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-(2-pyrazin-2-yl-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

The canonical SMILES for 12-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-(2-pyrazin-2-yl-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is Cc1c(-c2cnccn2)cccc1-c1cccc(-n2c3cnc(-c4cccnc4-c4cnccn4)cc3c3cc(-c4cccc(-c5ccc6c(c5)C5Sc7ccc(-c8cccc(-c9cc(-c%10nccc(-c%11ccccc%11)n%10)c%10oc%11c(-c%12nccc(-c%13ccccc%13)n%12)cc(-c%12cccnc%12-c%12ccccn%12)cc%11c%10c9)c8)cc7C5S6)c4)cnc32)c1C.

What is the InChIKey of 12-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-(2-pyrazin-2-yl-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

The InChIKey is QQADNMFIMPKYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H66N14OS2/c1-61-74(25-13-27-76(61)91-58-106-43-45-109-91)75-26-14-31-93(62(75)2)119-94-60-115-90(78-29-16-40-112-98(78)92-59-107-44-46-110-92)56-79(94)82-55-73(57-116-105(82)119)68-24-12-22-66(48-68)70-33-35-96-84(50-70)102-101(122-96)83-49-69(32-34-95(83)121-102)65-21-11-23-67(47-65)71-51-80-81-53-72(77-28-15-39-111-97(77)89-30-9-10-38-108-89)54-86(104-114-42-37-88(118-104)64-19-7-4-8-20-64)100(81)120-99(80)85(52-71)103-113-41-36-87(117-103)63-17-5-3-6-18-63/h3-60,101-102H,1-2H3.

What are the key properties of 12-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-(2-pyrazin-2-yl-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

12-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-(2-pyrazin-2-yl-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 1603.91 g/mol, XLogP of 25.77, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[8-[3-[4,6-bis(4-phenylpyrimidin-2-yl)-8-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-2-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-3-yl]phenyl]-8-[2-methyl-3-(2-methyl-3-pyrazin-2-ylphenyl)phenyl]-4-(2-pyrazin-2-yl-3-pyridinyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 123915922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).