9-[4-[(E)-3-[7-[(E)-4-(4-carbazol-9-ylphenyl)-2-methylbut-3-en-2-yl]-9,9-dihexylfluoren-2-yl]-3-methylbut-1-enyl]phenyl]carbazole

C71H72N2 — CID 167093420

About 9-[4-[(E)-3-[7-[(E)-4-(4-carbazol-9-ylphenyl)-2-methylbut-3-en-2-yl]-9,9-dihexylfluoren-2-yl]-3-methylbut-1-enyl]phenyl]carbazole

9-[4-[(E)-3-[7-[(E)-4-(4-carbazol-9-ylphenyl)-2-methylbut-3-en-2-yl]-9,9-dihexylfluoren-2-yl]-3-methylbut-1-enyl]phenyl]carbazole (PubChem CID 167093420) has the molecular formula C71H72N2 and a molecular weight of 953.37 g/mol. Its IUPAC name is 9-[4-[(E)-3-[7-[(E)-4-(4-carbazol-9-ylphenyl)-2-methylbut-3-en-2-yl]-9,9-dihexylfluoren-2-yl]-3-methylbut-1-enyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[(E)-3-[7-[(E)-4-(4-carbazol-9-ylphenyl)-2-methylbut-3-en-2-yl]-9,9-dihexylfluoren-2-yl]-3-methylbut-1-enyl]phenyl]carbazole
• PubChem CID: 167093420
• Molecular Formula: C71H72N2
• Molecular Weight: 953.37 g/mol
• Exact Mass: 952.57
• IUPAC Name: 9-[4-[(E)-3-[7-[(E)-4-(4-carbazol-9-ylphenyl)-2-methylbut-3-en-2-yl]-9,9-dihexylfluoren-2-yl]-3-methylbut-1-enyl]phenyl]carbazole
• SMILES: CCCCCCC1(CCCCCC)c2cc(C(C)(C)/C=C/c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc2-c2ccc(C(C)(C)/C=C/c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc21
• InChI: InChI=1S/C71H72N2/c1-7-9-11-21-45-71(46-22-12-10-8-2)63-49-53(69(3,4)47-43-51-31-37-55(38-32-51)72-65-27-17-13-23-59(65)60-24-14-18-28-66(60)72)35-41-57(63)58-42-36-54(50-64(58)71)70(5,6)48-44-52-33-39-56(40-34-52)73-67-29-19-15-25-61(67)62-26-16-20-30-68(62)73/h13-20,23-44,47-50H,7-12,21-22,45-46H2,1-6H3/b47-43+,48-44+
• InChIKey: CUHOIXHYZLNHFK-FOXIJYENSA-N
• XLogP: 20.07
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.37
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(E)-3-[7-[(E)-4-(4-carbazol-9-ylphenyl)-2-methylbut-3-en-2-yl]-9,9-dihexylfluoren-2-yl]-3-methylbut-1-enyl]phenyl]carbazole?

The IUPAC name of 9-[4-[(E)-3-[7-[(E)-4-(4-carbazol-9-ylphenyl)-2-methylbut-3-en-2-yl]-9,9-dihexylfluoren-2-yl]-3-methylbut-1-enyl]phenyl]carbazole (CID 167093420) is 9-[4-[(E)-3-[7-[(E)-4-(4-carbazol-9-ylphenyl)-2-methylbut-3-en-2-yl]-9,9-dihexylfluoren-2-yl]-3-methylbut-1-enyl]phenyl]carbazole.

What is the SMILES notation for 9-[4-[(E)-3-[7-[(E)-4-(4-carbazol-9-ylphenyl)-2-methylbut-3-en-2-yl]-9,9-dihexylfluoren-2-yl]-3-methylbut-1-enyl]phenyl]carbazole?

The canonical SMILES for 9-[4-[(E)-3-[7-[(E)-4-(4-carbazol-9-ylphenyl)-2-methylbut-3-en-2-yl]-9,9-dihexylfluoren-2-yl]-3-methylbut-1-enyl]phenyl]carbazole is CCCCCCC1(CCCCCC)c2cc(C(C)(C)/C=C/c3ccc(-n4c5ccccc5c5ccccc54)cc3)ccc2-c2ccc(C(C)(C)/C=C/c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc21.

What is the InChIKey of 9-[4-[(E)-3-[7-[(E)-4-(4-carbazol-9-ylphenyl)-2-methylbut-3-en-2-yl]-9,9-dihexylfluoren-2-yl]-3-methylbut-1-enyl]phenyl]carbazole?

The InChIKey is CUHOIXHYZLNHFK-FOXIJYENSA-N. The full InChI is InChI=1S/C71H72N2/c1-7-9-11-21-45-71(46-22-12-10-8-2)63-49-53(69(3,4)47-43-51-31-37-55(38-32-51)72-65-27-17-13-23-59(65)60-24-14-18-28-66(60)72)35-41-57(63)58-42-36-54(50-64(58)71)70(5,6)48-44-52-33-39-56(40-34-52)73-67-29-19-15-25-61(67)62-26-16-20-30-68(62)73/h13-20,23-44,47-50H,7-12,21-22,45-46H2,1-6H3/b47-43+,48-44+.

What are the key properties of 9-[4-[(E)-3-[7-[(E)-4-(4-carbazol-9-ylphenyl)-2-methylbut-3-en-2-yl]-9,9-dihexylfluoren-2-yl]-3-methylbut-1-enyl]phenyl]carbazole?

9-[4-[(E)-3-[7-[(E)-4-(4-carbazol-9-ylphenyl)-2-methylbut-3-en-2-yl]-9,9-dihexylfluoren-2-yl]-3-methylbut-1-enyl]phenyl]carbazole has a molecular weight of 953.37 g/mol, XLogP of 20.07, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(E)-3-[7-[(E)-4-(4-carbazol-9-ylphenyl)-2-methylbut-3-en-2-yl]-9,9-dihexylfluoren-2-yl]-3-methylbut-1-enyl]phenyl]carbazole is sourced from PubChem (CID 167093420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).