4-[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]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C106H67N13OS2 — CID 118069039

About 4-[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]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,11-diazatricyclo[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]-4b,9b-dihydro-[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)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 118069039) has the molecular formula C106H67N13OS2 and a molecular weight of 1602.93 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]-4b,9b-dihydro-[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)-5,11-diazatricyclo[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]-4b,9b-dihydro-[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)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• PubChem CID: 118069039
• Molecular Formula: C106H67N13OS2
• Molecular Weight: 1602.93 g/mol
• Exact Mass: 1601.50
• IUPAC Name: 4-[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]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• SMILES: Cc1c(-c2cnccn2)cccc1-c1cccc(C2c3cnc(-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)cc3-c3cc(-c4cccnc4-c4cnccn4)ncc32)c1C
• InChI: InChI=1S/C106H67N13OS2/c1-61-73(25-13-27-75(61)94-59-107-43-45-110-94)74-26-14-28-76(62(74)2)98-87-57-116-92(55-79(87)80-56-93(117-58-88(80)98)78-30-16-40-113-100(78)95-60-108-44-46-111-95)70-24-12-22-66(48-70)69-33-35-97-84(50-69)104-103(122-97)83-49-68(32-34-96(83)121-104)65-21-11-23-67(47-65)71-51-81-82-53-72(77-29-15-39-112-99(77)91-31-9-10-38-109-91)54-86(106-115-42-37-90(119-106)64-19-7-4-8-20-64)102(82)120-101(81)85(52-71)105-114-41-36-89(118-105)63-17-5-3-6-18-63/h3-60,98,103-104H,1-2H3
• InChIKey: WXNFZJHJHSXOEV-UHFFFAOYSA-N
• XLogP: 25.83
• TPSA: 180.71 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1602.93
LogP ≤ 5	25.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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]-4b,9b-dihydro-[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)-5,11-diazatricyclo[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]-4b,9b-dihydro-[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)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 118069039) is 4-[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]-12-(2-pyrazin-2-yl-3-pyridinyl)-5,11-diazatricyclo[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]-4b,9b-dihydro-[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)-5,11-diazatricyclo[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]-4b,9b-dihydro-[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)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is Cc1c(-c2cnccn2)cccc1-c1cccc(C2c3cnc(-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)cc3-c3cc(-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]-4b,9b-dihydro-[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)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The InChIKey is WXNFZJHJHSXOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H67N13OS2/c1-61-73(25-13-27-75(61)94-59-107-43-45-110-94)74-26-14-28-76(62(74)2)98-87-57-116-92(55-79(87)80-56-93(117-58-88(80)98)78-30-16-40-113-100(78)95-60-108-44-46-111-95)70-24-12-22-66(48-70)69-33-35-97-84(50-69)104-103(122-97)83-49-68(32-34-96(83)121-104)65-21-11-23-67(47-65)71-51-81-82-53-72(77-29-15-39-112-99(77)91-31-9-10-38-109-91)54-86(106-115-42-37-90(119-106)64-19-7-4-8-20-64)102(82)120-101(81)85(52-71)105-114-41-36-89(118-105)63-17-5-3-6-18-63/h3-60,98,103-104H,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]-4b,9b-dihydro-[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)-5,11-diazatricyclo[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]-4b,9b-dihydro-[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)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 1602.93 g/mol, XLogP of 25.83, 15 rotatable bonds, 0 hydrogen bond donors, and 16 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]-4b,9b-dihydro-[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)-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 118069039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).