1-N,3-N-bis(9-phenylcarbazol-4-yl)-1-N,3-N-bis(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine

C91H60N4 — CID 121361242

About 1-N,3-N-bis(9-phenylcarbazol-4-yl)-1-N,3-N-bis(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine

1-N,3-N-bis(9-phenylcarbazol-4-yl)-1-N,3-N-bis(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine (PubChem CID 121361242) has the molecular formula C91H60N4 and a molecular weight of 1209.51 g/mol. Its IUPAC name is 1-N,3-N-bis(9-phenylcarbazol-4-yl)-1-N,3-N-bis(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-bis(9-phenylcarbazol-4-yl)-1-N,3-N-bis(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
• PubChem CID: 121361242
• Molecular Formula: C91H60N4
• Molecular Weight: 1209.51 g/mol
• Exact Mass: 1208.48
• IUPAC Name: 1-N,3-N-bis(9-phenylcarbazol-4-yl)-1-N,3-N-bis(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine
• SMILES: c1ccc(-c2ccc(N(c3cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4c4ccccc4n5-c4ccccc4)c3)c3cccc4c3c3ccccc3n4-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C91H60N4/c1-5-25-61(26-6-1)63-47-52-69(53-48-63)92(85-43-23-45-87-89(85)77-36-16-21-41-83(77)94(87)67-29-9-3-10-30-67)71-57-66(65-51-56-76-75-35-15-20-40-81(75)91(82(76)59-65)79-38-18-13-33-73(79)74-34-14-19-39-80(74)91)58-72(60-71)93(70-54-49-64(50-55-70)62-27-7-2-8-28-62)86-44-24-46-88-90(86)78-37-17-22-42-84(78)95(88)68-31-11-4-12-32-68/h1-60H
• InChIKey: RAGJDIWFCFTSBD-UHFFFAOYSA-N
• XLogP: 24.16
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1209.51
LogP ≤ 5	24.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(9-phenylcarbazol-4-yl)-1-N,3-N-bis(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine?

The IUPAC name of 1-N,3-N-bis(9-phenylcarbazol-4-yl)-1-N,3-N-bis(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine (CID 121361242) is 1-N,3-N-bis(9-phenylcarbazol-4-yl)-1-N,3-N-bis(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-bis(9-phenylcarbazol-4-yl)-1-N,3-N-bis(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine?

The canonical SMILES for 1-N,3-N-bis(9-phenylcarbazol-4-yl)-1-N,3-N-bis(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine is c1ccc(-c2ccc(N(c3cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4c4ccccc4n5-c4ccccc4)c3)c3cccc4c3c3ccccc3n4-c3ccccc3)cc2)cc1.

What is the InChIKey of 1-N,3-N-bis(9-phenylcarbazol-4-yl)-1-N,3-N-bis(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine?

The InChIKey is RAGJDIWFCFTSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H60N4/c1-5-25-61(26-6-1)63-47-52-69(53-48-63)92(85-43-23-45-87-89(85)77-36-16-21-41-83(77)94(87)67-29-9-3-10-30-67)71-57-66(65-51-56-76-75-35-15-20-40-81(75)91(82(76)59-65)79-38-18-13-33-73(79)74-34-14-19-39-80(74)91)58-72(60-71)93(70-54-49-64(50-55-70)62-27-7-2-8-28-62)86-44-24-46-88-90(86)78-37-17-22-42-84(78)95(88)68-31-11-4-12-32-68/h1-60H.

What are the key properties of 1-N,3-N-bis(9-phenylcarbazol-4-yl)-1-N,3-N-bis(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine?

1-N,3-N-bis(9-phenylcarbazol-4-yl)-1-N,3-N-bis(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine has a molecular weight of 1209.51 g/mol, XLogP of 24.16, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(9-phenylcarbazol-4-yl)-1-N,3-N-bis(4-phenylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 121361242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).