N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine

C86H54N4 — CID 153283315

About N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine

N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine (PubChem CID 153283315) has the molecular formula C86H54N4 and a molecular weight of 1143.41 g/mol. Its IUPAC name is N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine.

Molecular Properties

• Compound Name: N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine
• PubChem CID: 153283315
• Molecular Formula: C86H54N4
• Molecular Weight: 1143.41 g/mol
• Exact Mass: 1142.43
• IUPAC Name: N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine
• SMILES: C#Cc1cccc(-c2cc(-c3cccc(-n4c5ccccc5c5cc(N(c6ccccc6)c6ccc(-c7ccc(N(c8ccccc8)c8ccc9c(c8)c8ccccc8n9-c8ccccc8)cc7)cc6)ccc54)c3)cc(-c3cccc(C#C)c3C#C)c2)c1C#C
• InChI: InChI=1S/C86H54N4/c1-5-59-25-23-37-77(75(59)7-3)65-53-64(54-66(55-65)78-38-24-26-60(6-2)76(78)8-4)63-27-22-34-72(56-63)90-84-40-21-19-36-80(84)82-58-74(50-52-86(82)90)88(68-30-14-10-15-31-68)71-47-43-62(44-48-71)61-41-45-70(46-42-61)87(67-28-12-9-13-29-67)73-49-51-85-81(57-73)79-35-18-20-39-83(79)89(85)69-32-16-11-17-33-69/h1-4,9-58H
• InChIKey: NSEICHGBBYJSKM-UHFFFAOYSA-N
• XLogP: 21.41
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.41
LogP ≤ 5	21.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine?

The IUPAC name of N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine (CID 153283315) is N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine.

What is the SMILES notation for N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine?

The canonical SMILES for N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine is C#Cc1cccc(-c2cc(-c3cccc(-n4c5ccccc5c5cc(N(c6ccccc6)c6ccc(-c7ccc(N(c8ccccc8)c8ccc9c(c8)c8ccccc8n9-c8ccccc8)cc7)cc6)ccc54)c3)cc(-c3cccc(C#C)c3C#C)c2)c1C#C.

What is the InChIKey of N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine?

The InChIKey is NSEICHGBBYJSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H54N4/c1-5-59-25-23-37-77(75(59)7-3)65-53-64(54-66(55-65)78-38-24-26-60(6-2)76(78)8-4)63-27-22-34-72(56-63)90-84-40-21-19-36-80(84)82-58-74(50-52-86(82)90)88(68-30-14-10-15-31-68)71-47-43-62(44-48-71)61-41-45-70(46-42-61)87(67-28-12-9-13-29-67)73-49-51-85-81(57-73)79-35-18-20-39-83(79)89(85)69-32-16-11-17-33-69/h1-4,9-58H.

What are the key properties of N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine?

N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine has a molecular weight of 1143.41 g/mol, XLogP of 21.41, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(N-[9-[3-[3,5-bis(2,3-diethynylphenyl)phenyl]phenyl]carbazol-3-yl]anilino)phenyl]phenyl]-N,9-diphenylcarbazol-3-amine is sourced from PubChem (CID 153283315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).