4-[9-[4-[4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]hexan-2-yl]phenyl]carbazol-3-yl]-N,N-diphenylaniline

C56H48N2 — CID 155614212

About 4-[9-[4-[4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]hexan-2-yl]phenyl]carbazol-3-yl]-N,N-diphenylaniline

4-[9-[4-[4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]hexan-2-yl]phenyl]carbazol-3-yl]-N,N-diphenylaniline (PubChem CID 155614212) has the molecular formula C56H48N2 and a molecular weight of 749.01 g/mol. Its IUPAC name is 4-[9-[4-[4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]hexan-2-yl]phenyl]carbazol-3-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[9-[4-[4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]hexan-2-yl]phenyl]carbazol-3-yl]-N,N-diphenylaniline
• PubChem CID: 155614212
• Molecular Formula: C56H48N2
• Molecular Weight: 749.01 g/mol
• Exact Mass: 748.38
• IUPAC Name: 4-[9-[4-[4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]hexan-2-yl]phenyl]carbazol-3-yl]-N,N-diphenylaniline
• SMILES: CCC(CC(C)c1ccc(-n2c3ccccc3c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc32)cc1)c1ccc(-c2ccc3c(c2)CC3)cc1
• InChI: InChI=1S/C56H48N2/c1-3-40(42-18-20-43(21-19-42)46-24-22-44-23-25-47(44)37-46)36-39(2)41-26-31-52(32-27-41)58-55-17-11-10-16-53(55)54-38-48(30-35-56(54)58)45-28-33-51(34-29-45)57(49-12-6-4-7-13-49)50-14-8-5-9-15-50/h4-22,24,26-35,37-40H,3,23,25,36H2,1-2H3
• InChIKey: FQHZYGSDWMRPIK-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.01
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[9-[4-[4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]hexan-2-yl]phenyl]carbazol-3-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[9-[4-[4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]hexan-2-yl]phenyl]carbazol-3-yl]-N,N-diphenylaniline (CID 155614212) is 4-[9-[4-[4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]hexan-2-yl]phenyl]carbazol-3-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[9-[4-[4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]hexan-2-yl]phenyl]carbazol-3-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[9-[4-[4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]hexan-2-yl]phenyl]carbazol-3-yl]-N,N-diphenylaniline is CCC(CC(C)c1ccc(-n2c3ccccc3c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc32)cc1)c1ccc(-c2ccc3c(c2)CC3)cc1.

What is the InChIKey of 4-[9-[4-[4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]hexan-2-yl]phenyl]carbazol-3-yl]-N,N-diphenylaniline?

The InChIKey is FQHZYGSDWMRPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48N2/c1-3-40(42-18-20-43(21-19-42)46-24-22-44-23-25-47(44)37-46)36-39(2)41-26-31-52(32-27-41)58-55-17-11-10-16-53(55)54-38-48(30-35-56(54)58)45-28-33-51(34-29-45)57(49-12-6-4-7-13-49)50-14-8-5-9-15-50/h4-22,24,26-35,37-40H,3,23,25,36H2,1-2H3.

What are the key properties of 4-[9-[4-[4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]hexan-2-yl]phenyl]carbazol-3-yl]-N,N-diphenylaniline?

4-[9-[4-[4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]hexan-2-yl]phenyl]carbazol-3-yl]-N,N-diphenylaniline has a molecular weight of 749.01 g/mol, XLogP of 15.37, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[4-[4-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]hexan-2-yl]phenyl]carbazol-3-yl]-N,N-diphenylaniline is sourced from PubChem (CID 155614212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).