N-[(Z)-2-[1-[3-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-2-methylindol-3-yl]ethenyl]methanimine

C69H45N9 — CID 139554448

About N-[(Z)-2-[1-[3-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-2-methylindol-3-yl]ethenyl]methanimine

N-[(Z)-2-[1-[3-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-2-methylindol-3-yl]ethenyl]methanimine (PubChem CID 139554448) has the molecular formula C69H45N9 and a molecular weight of 1000.18 g/mol. Its IUPAC name is N-[(Z)-2-[1-[3-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-2-methylindol-3-yl]ethenyl]methanimine.

Molecular Properties

• Compound Name: N-[(Z)-2-[1-[3-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-2-methylindol-3-yl]ethenyl]methanimine
• PubChem CID: 139554448
• Molecular Formula: C69H45N9
• Molecular Weight: 1000.18 g/mol
• Exact Mass: 999.38
• IUPAC Name: N-[(Z)-2-[1-[3-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-2-methylindol-3-yl]ethenyl]methanimine
• SMILES: C=N/C=C\c1c(C)n(-c2cccc(-c3nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)n3)c2)c2ccccc12
• InChI: InChI=1S/C69H45N9/c1-43-48(38-39-70-2)49-20-3-10-27-58(49)74(43)45-19-17-18-44(40-45)67-71-68(77-63-32-15-8-25-54(63)56-41-46(34-36-65(56)77)75-59-28-11-4-21-50(59)51-22-5-12-29-60(51)75)73-69(72-67)78-64-33-16-9-26-55(64)57-42-47(35-37-66(57)78)76-61-30-13-6-23-52(61)53-24-7-14-31-62(53)76/h3-42H,2H2,1H3/b39-38-
• InChIKey: IRWGFDLHAFFEKS-OKULSNQLSA-N
• XLogP: 16.85
• TPSA: 75.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.18
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[1-[3-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-2-methylindol-3-yl]ethenyl]methanimine?

The IUPAC name of N-[(Z)-2-[1-[3-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-2-methylindol-3-yl]ethenyl]methanimine (CID 139554448) is N-[(Z)-2-[1-[3-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-2-methylindol-3-yl]ethenyl]methanimine.

What is the SMILES notation for N-[(Z)-2-[1-[3-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-2-methylindol-3-yl]ethenyl]methanimine?

The canonical SMILES for N-[(Z)-2-[1-[3-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-2-methylindol-3-yl]ethenyl]methanimine is C=N/C=C\c1c(C)n(-c2cccc(-c3nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)n3)c2)c2ccccc12.

What is the InChIKey of N-[(Z)-2-[1-[3-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-2-methylindol-3-yl]ethenyl]methanimine?

The InChIKey is IRWGFDLHAFFEKS-OKULSNQLSA-N. The full InChI is InChI=1S/C69H45N9/c1-43-48(38-39-70-2)49-20-3-10-27-58(49)74(43)45-19-17-18-44(40-45)67-71-68(77-63-32-15-8-25-54(63)56-41-46(34-36-65(56)77)75-59-28-11-4-21-50(59)51-22-5-12-29-60(51)75)73-69(72-67)78-64-33-16-9-26-55(64)57-42-47(35-37-66(57)78)76-61-30-13-6-23-52(61)53-24-7-14-31-62(53)76/h3-42H,2H2,1H3/b39-38-.

What are the key properties of N-[(Z)-2-[1-[3-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-2-methylindol-3-yl]ethenyl]methanimine?

N-[(Z)-2-[1-[3-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-2-methylindol-3-yl]ethenyl]methanimine has a molecular weight of 1000.18 g/mol, XLogP of 16.85, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-2-[1-[3-[4,6-bis(3-carbazol-9-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-2-methylindol-3-yl]ethenyl]methanimine is sourced from PubChem (CID 139554448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).