9-[4-[3-[4-(4-carbazol-9-ylphenyl)cyclohepta-1,4,6-trien-1-yl]-5-cyclohexa-1,5-dien-1-ylphenyl]phenyl]carbazole;ethane

C57H46N2 — CID 143109598

About 9-[4-[3-[4-(4-carbazol-9-ylphenyl)cyclohepta-1,4,6-trien-1-yl]-5-cyclohexa-1,5-dien-1-ylphenyl]phenyl]carbazole;ethane

9-[4-[3-[4-(4-carbazol-9-ylphenyl)cyclohepta-1,4,6-trien-1-yl]-5-cyclohexa-1,5-dien-1-ylphenyl]phenyl]carbazole;ethane (PubChem CID 143109598) has the molecular formula C57H46N2 and a molecular weight of 759.01 g/mol. Its IUPAC name is 9-[4-[3-[4-(4-carbazol-9-ylphenyl)cyclohepta-1,4,6-trien-1-yl]-5-cyclohexa-1,5-dien-1-ylphenyl]phenyl]carbazole;ethane.

Molecular Properties

• Compound Name: 9-[4-[3-[4-(4-carbazol-9-ylphenyl)cyclohepta-1,4,6-trien-1-yl]-5-cyclohexa-1,5-dien-1-ylphenyl]phenyl]carbazole;ethane
• PubChem CID: 143109598
• Molecular Formula: C57H46N2
• Molecular Weight: 759.01 g/mol
• Exact Mass: 758.37
• IUPAC Name: 9-[4-[3-[4-(4-carbazol-9-ylphenyl)cyclohepta-1,4,6-trien-1-yl]-5-cyclohexa-1,5-dien-1-ylphenyl]phenyl]carbazole;ethane
• SMILES: C1=CC(c2cc(C3=CCCC=C3)cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)=CCC(c2ccc(-n3c4ccccc4c4ccccc43)cc2)=C1.CC
• InChI: InChI=1S/C55H40N2.C2H6/c1-2-13-38(14-3-1)43-35-44(37-45(36-43)42-29-33-47(34-30-42)57-54-23-10-6-19-50(54)51-20-7-11-24-55(51)57)40-16-12-15-39(25-26-40)41-27-31-46(32-28-41)56-52-21-8-4-17-48(52)49-18-5-9-22-53(49)56;1-2/h2,4-24,26-37H,1,3,25H2;1-2H3
• InChIKey: AMIXTAMGXNVBGM-UHFFFAOYSA-N
• XLogP: 15.73
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.01
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-[4-(4-carbazol-9-ylphenyl)cyclohepta-1,4,6-trien-1-yl]-5-cyclohexa-1,5-dien-1-ylphenyl]phenyl]carbazole;ethane?

The IUPAC name of 9-[4-[3-[4-(4-carbazol-9-ylphenyl)cyclohepta-1,4,6-trien-1-yl]-5-cyclohexa-1,5-dien-1-ylphenyl]phenyl]carbazole;ethane (CID 143109598) is 9-[4-[3-[4-(4-carbazol-9-ylphenyl)cyclohepta-1,4,6-trien-1-yl]-5-cyclohexa-1,5-dien-1-ylphenyl]phenyl]carbazole;ethane.

What is the SMILES notation for 9-[4-[3-[4-(4-carbazol-9-ylphenyl)cyclohepta-1,4,6-trien-1-yl]-5-cyclohexa-1,5-dien-1-ylphenyl]phenyl]carbazole;ethane?

The canonical SMILES for 9-[4-[3-[4-(4-carbazol-9-ylphenyl)cyclohepta-1,4,6-trien-1-yl]-5-cyclohexa-1,5-dien-1-ylphenyl]phenyl]carbazole;ethane is C1=CC(c2cc(C3=CCCC=C3)cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c2)=CCC(c2ccc(-n3c4ccccc4c4ccccc43)cc2)=C1.CC.

What is the InChIKey of 9-[4-[3-[4-(4-carbazol-9-ylphenyl)cyclohepta-1,4,6-trien-1-yl]-5-cyclohexa-1,5-dien-1-ylphenyl]phenyl]carbazole;ethane?

The InChIKey is AMIXTAMGXNVBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N2.C2H6/c1-2-13-38(14-3-1)43-35-44(37-45(36-43)42-29-33-47(34-30-42)57-54-23-10-6-19-50(54)51-20-7-11-24-55(51)57)40-16-12-15-39(25-26-40)41-27-31-46(32-28-41)56-52-21-8-4-17-48(52)49-18-5-9-22-53(49)56;1-2/h2,4-24,26-37H,1,3,25H2;1-2H3.

What are the key properties of 9-[4-[3-[4-(4-carbazol-9-ylphenyl)cyclohepta-1,4,6-trien-1-yl]-5-cyclohexa-1,5-dien-1-ylphenyl]phenyl]carbazole;ethane?

9-[4-[3-[4-(4-carbazol-9-ylphenyl)cyclohepta-1,4,6-trien-1-yl]-5-cyclohexa-1,5-dien-1-ylphenyl]phenyl]carbazole;ethane has a molecular weight of 759.01 g/mol, XLogP of 15.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3-[4-(4-carbazol-9-ylphenyl)cyclohepta-1,4,6-trien-1-yl]-5-cyclohexa-1,5-dien-1-ylphenyl]phenyl]carbazole;ethane is sourced from PubChem (CID 143109598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).