3-N-[3-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine

C64H54N4 — CID 177275902

About 3-N-[3-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine

3-N-[3-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine (PubChem CID 177275902) has the molecular formula C64H54N4 and a molecular weight of 879.16 g/mol. Its IUPAC name is 3-N-[3-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-[3-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
• PubChem CID: 177275902
• Molecular Formula: C64H54N4
• Molecular Weight: 879.16 g/mol
• Exact Mass: 878.43
• IUPAC Name: 3-N-[3-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cccc(N(c3cccc(N(c4ccccc4)c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)cc1
• InChI: InChI=1S/C64H54N4/c1-5-17-50(18-6-1)65(51-19-7-2-8-20-51)55-25-15-27-57(40-55)67(59-35-36-63-61(42-59)60-29-13-14-30-62(60)68(63)53-23-11-4-12-24-53)58-28-16-26-56(41-58)66(52-21-9-3-10-22-52)54-33-31-49(32-34-54)64-43-46-37-47(44-64)39-48(38-46)45-64/h1-36,40-42,46-48H,37-39,43-45H2
• InChIKey: DXJREMUHQKSKIG-UHFFFAOYSA-N
• XLogP: 17.66
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.16
LogP ≤ 5	17.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine?

The IUPAC name of 3-N-[3-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine (CID 177275902) is 3-N-[3-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine.

What is the SMILES notation for 3-N-[3-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine?

The canonical SMILES for 3-N-[3-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cccc(N(c3cccc(N(c4ccccc4)c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)cc1.

What is the InChIKey of 3-N-[3-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine?

The InChIKey is DXJREMUHQKSKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54N4/c1-5-17-50(18-6-1)65(51-19-7-2-8-20-51)55-25-15-27-57(40-55)67(59-35-36-63-61(42-59)60-29-13-14-30-62(60)68(63)53-23-11-4-12-24-53)58-28-16-26-56(41-58)66(52-21-9-3-10-22-52)54-33-31-49(32-34-54)64-43-46-37-47(44-64)39-48(38-46)45-64/h1-36,40-42,46-48H,37-39,43-45H2.

What are the key properties of 3-N-[3-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine?

3-N-[3-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine has a molecular weight of 879.16 g/mol, XLogP of 17.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3-(N-[4-(1-adamantyl)phenyl]anilino)phenyl]-1-N,1-N-diphenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine is sourced from PubChem (CID 177275902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).