3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-4-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile

C111H97N9 — CID 157056972

About 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-4-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile

3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-4-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile (PubChem CID 157056972) has the molecular formula C111H97N9 and a molecular weight of 1557.06 g/mol. Its IUPAC name is 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-4-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-4-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
• PubChem CID: 157056972
• Molecular Formula: C111H97N9
• Molecular Weight: 1557.06 g/mol
• Exact Mass: 1555.79
• IUPAC Name: 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-4-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
• SMILES: Cc1ccc2c(c1)c1cc(N(c3ccccc3)c3ccccc3)ccc1n2-c1ccc(-c2cccc(C#N)c2)cc1-c1ccc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)c(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)c1
• InChI: InChI=1S/C111H97N9/c1-73-47-53-100-94(59-73)95-69-90(116(84-35-20-14-21-36-84)85-37-22-15-23-38-85)50-56-101(95)119(100)99-54-48-76(75-34-32-33-74(60-75)72-112)65-93(99)77-49-55-104(98(66-77)107-114-105(78-61-80(108(2,3)4)67-81(62-78)109(5,6)7)113-106(115-107)79-63-82(110(8,9)10)68-83(64-79)111(11,12)13)120-102-57-51-91(117(86-39-24-16-25-40-86)87-41-26-17-27-42-87)70-96(102)97-71-92(52-58-103(97)120)118(88-43-28-18-29-44-88)89-45-30-19-31-46-89/h14-71H,1-13H3
• InChIKey: XBXCGILXRXYWPY-UHFFFAOYSA-N
• XLogP: 30.18
• TPSA: 82.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1557.06
LogP ≤ 5	30.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-4-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile?

The IUPAC name of 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-4-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile (CID 157056972) is 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-4-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile.

What is the SMILES notation for 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-4-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile?

The canonical SMILES for 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-4-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile is Cc1ccc2c(c1)c1cc(N(c3ccccc3)c3ccccc3)ccc1n2-c1ccc(-c2cccc(C#N)c2)cc1-c1ccc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)c(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)c1.

What is the InChIKey of 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-4-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile?

The InChIKey is XBXCGILXRXYWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H97N9/c1-73-47-53-100-94(59-73)95-69-90(116(84-35-20-14-21-36-84)85-37-22-15-23-38-85)50-56-101(95)119(100)99-54-48-76(75-34-32-33-74(60-75)72-112)65-93(99)77-49-55-104(98(66-77)107-114-105(78-61-80(108(2,3)4)67-81(62-78)109(5,6)7)113-106(115-107)79-63-82(110(8,9)10)68-83(64-79)111(11,12)13)120-102-57-51-91(117(86-39-24-16-25-40-86)87-41-26-17-27-42-87)70-96(102)97-71-92(52-58-103(97)120)118(88-43-28-18-29-44-88)89-45-30-19-31-46-89/h14-71H,1-13H3.

What are the key properties of 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-4-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile?

3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-4-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile has a molecular weight of 1557.06 g/mol, XLogP of 30.18, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-[3,6-bis(N-phenylanilino)carbazol-9-yl]phenyl]-4-[3-methyl-6-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 157056972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).