N-methylidene-8-[3-[3-[3-[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-hexaen-4-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]phenyl]-N'-[(Z)-1-phenylprop-1-enyl]-6-(4-phenylpyrimidin-2-yl)-2-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-4-carboximidamide

C106H70N14OS2 — CID 134171674

About N-methylidene-8-[3-[3-[3-[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-hexaen-4-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]phenyl]-N'-[(Z)-1-phenylprop-1-enyl]-6-(4-phenylpyrimidin-2-yl)-2-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-4-carboximidamide

N-methylidene-8-[3-[3-[3-[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-hexaen-4-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]phenyl]-N'-[(Z)-1-phenylprop-1-enyl]-6-(4-phenylpyrimidin-2-yl)-2-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-4-carboximidamide (PubChem CID 134171674) has the molecular formula C106H70N14OS2 and a molecular weight of 1619.96 g/mol. Its IUPAC name is N-methylidene-8-[3-[3-[3-[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-hexaen-4-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]phenyl]-N'-[(Z)-1-phenylprop-1-enyl]-6-(4-phenylpyrimidin-2-yl)-2-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-4-carboximidamide.

Molecular Properties

• Compound Name: N-methylidene-8-[3-[3-[3-[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-hexaen-4-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]phenyl]-N'-[(Z)-1-phenylprop-1-enyl]-6-(4-phenylpyrimidin-2-yl)-2-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-4-carboximidamide
• PubChem CID: 134171674
• Molecular Formula: C106H70N14OS2
• Molecular Weight: 1619.96 g/mol
• Exact Mass: 1618.53
• IUPAC Name: N-methylidene-8-[3-[3-[3-[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-hexaen-4-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]phenyl]-N'-[(Z)-1-phenylprop-1-enyl]-6-(4-phenylpyrimidin-2-yl)-2-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-4-carboximidamide
• SMILES: C=N/C(=N\C(=C/C)c1ccccc1)c1cc(-c2cccnc2-c2ccccn2)cc2c1oc1c(-c3nccc(-c4ccccc4)n3)cc(-c3cccc(-c4ccc5c(c4)C4Sc6ccc(-c7cccc(-c8cc9c%10cc(-c%11cccnc%11-c%11cnccn%11)ncc%10n(-c%10cccc(-c%11cccc(-c%12cnccn%12)c%11C)c%10C)c9cn8)c7)cc6C4S5)c3)cc12
• InChI: InChI=1S/C106H70N14OS2/c1-5-87(64-20-8-6-9-21-64)118-105(107-4)85-55-73(77-31-18-41-113-99(77)89-33-12-13-40-110-89)54-82-81-52-72(53-86(102(81)121-101(82)85)106-115-43-39-88(119-106)65-22-10-7-11-23-65)68-26-14-24-66(48-68)69-35-37-97-83(50-69)103-104(122-97)84-51-70(36-38-98(84)123-103)67-25-15-27-71(49-67)90-56-79-80-57-91(78-32-19-42-114-100(78)93-59-109-45-47-112-93)117-61-96(80)120(95(79)60-116-90)94-34-17-29-75(63(94)3)74-28-16-30-76(62(74)2)92-58-108-44-46-111-92/h5-61,103-104H,4H2,1-3H3/b87-5-,118-105-
• InChIKey: HOMRNINBYJLWHG-NLCDIDCJSA-N
• XLogP: 26.15
• TPSA: 184.58 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1619.96
LogP ≤ 5	26.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methylidene-8-[3-[3-[3-[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-hexaen-4-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]phenyl]-N'-[(Z)-1-phenylprop-1-enyl]-6-(4-phenylpyrimidin-2-yl)-2-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-4-carboximidamide?

The IUPAC name of N-methylidene-8-[3-[3-[3-[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-hexaen-4-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]phenyl]-N'-[(Z)-1-phenylprop-1-enyl]-6-(4-phenylpyrimidin-2-yl)-2-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-4-carboximidamide (CID 134171674) is N-methylidene-8-[3-[3-[3-[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-hexaen-4-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]phenyl]-N'-[(Z)-1-phenylprop-1-enyl]-6-(4-phenylpyrimidin-2-yl)-2-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-4-carboximidamide.

What is the SMILES notation for N-methylidene-8-[3-[3-[3-[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-hexaen-4-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]phenyl]-N'-[(Z)-1-phenylprop-1-enyl]-6-(4-phenylpyrimidin-2-yl)-2-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-4-carboximidamide?

The canonical SMILES for N-methylidene-8-[3-[3-[3-[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-hexaen-4-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]phenyl]-N'-[(Z)-1-phenylprop-1-enyl]-6-(4-phenylpyrimidin-2-yl)-2-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-4-carboximidamide is C=N/C(=N\C(=C/C)c1ccccc1)c1cc(-c2cccnc2-c2ccccn2)cc2c1oc1c(-c3nccc(-c4ccccc4)n3)cc(-c3cccc(-c4ccc5c(c4)C4Sc6ccc(-c7cccc(-c8cc9c%10cc(-c%11cccnc%11-c%11cnccn%11)ncc%10n(-c%10cccc(-c%11cccc(-c%12cnccn%12)c%11C)c%10C)c9cn8)c7)cc6C4S5)c3)cc12.

What is the InChIKey of N-methylidene-8-[3-[3-[3-[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-hexaen-4-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]phenyl]-N'-[(Z)-1-phenylprop-1-enyl]-6-(4-phenylpyrimidin-2-yl)-2-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-4-carboximidamide?

The InChIKey is HOMRNINBYJLWHG-NLCDIDCJSA-N. The full InChI is InChI=1S/C106H70N14OS2/c1-5-87(64-20-8-6-9-21-64)118-105(107-4)85-55-73(77-31-18-41-113-99(77)89-33-12-13-40-110-89)54-82-81-52-72(53-86(102(81)121-101(82)85)106-115-43-39-88(119-106)65-22-10-7-11-23-65)68-26-14-24-66(48-68)69-35-37-97-83(50-69)103-104(122-97)84-51-70(36-38-98(84)123-103)67-25-15-27-71(49-67)90-56-79-80-57-91(78-32-19-42-114-100(78)93-59-109-45-47-112-93)117-61-96(80)120(95(79)60-116-90)94-34-17-29-75(63(94)3)74-28-16-30-76(62(74)2)92-58-108-44-46-111-92/h5-61,103-104H,4H2,1-3H3/b87-5-,118-105-.

What are the key properties of N-methylidene-8-[3-[3-[3-[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-hexaen-4-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]phenyl]-N'-[(Z)-1-phenylprop-1-enyl]-6-(4-phenylpyrimidin-2-yl)-2-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-4-carboximidamide?

N-methylidene-8-[3-[3-[3-[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-hexaen-4-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]phenyl]-N'-[(Z)-1-phenylprop-1-enyl]-6-(4-phenylpyrimidin-2-yl)-2-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-4-carboximidamide has a molecular weight of 1619.96 g/mol, XLogP of 26.15, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-methylidene-8-[3-[3-[3-[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-hexaen-4-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b][1]benzothiol-8-yl]phenyl]-N'-[(Z)-1-phenylprop-1-enyl]-6-(4-phenylpyrimidin-2-yl)-2-(2-pyridin-2-yl-3-pyridinyl)dibenzofuran-4-carboximidamide is sourced from PubChem (CID 134171674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).