3-[3-[3-[(Z)-2-[3,3-dimethyl-2-[(E)-prop-1-enyl]inden-1-yl]ethenyl]phenyl]phenyl]-9-(4-phenylphenyl)carbazole

C52H41N — CID 144640124

About 3-[3-[3-[(Z)-2-[3,3-dimethyl-2-[(E)-prop-1-enyl]inden-1-yl]ethenyl]phenyl]phenyl]-9-(4-phenylphenyl)carbazole

3-[3-[3-[(Z)-2-[3,3-dimethyl-2-[(E)-prop-1-enyl]inden-1-yl]ethenyl]phenyl]phenyl]-9-(4-phenylphenyl)carbazole (PubChem CID 144640124) has the molecular formula C52H41N and a molecular weight of 679.91 g/mol. Its IUPAC name is 3-[3-[3-[(Z)-2-[3,3-dimethyl-2-[(E)-prop-1-enyl]inden-1-yl]ethenyl]phenyl]phenyl]-9-(4-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 3-[3-[3-[(Z)-2-[3,3-dimethyl-2-[(E)-prop-1-enyl]inden-1-yl]ethenyl]phenyl]phenyl]-9-(4-phenylphenyl)carbazole
• PubChem CID: 144640124
• Molecular Formula: C52H41N
• Molecular Weight: 679.91 g/mol
• Exact Mass: 679.32
• IUPAC Name: 3-[3-[3-[(Z)-2-[3,3-dimethyl-2-[(E)-prop-1-enyl]inden-1-yl]ethenyl]phenyl]phenyl]-9-(4-phenylphenyl)carbazole
• SMILES: C/C=C/C1=C(/C=C\c2cccc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)c3)c2)c2ccccc2C1(C)C
• InChI: InChI=1S/C52H41N/c1-4-14-48-45(44-21-8-10-23-49(44)52(48,2)3)31-25-36-15-12-18-39(33-36)40-19-13-20-41(34-40)42-28-32-51-47(35-42)46-22-9-11-24-50(46)53(51)43-29-26-38(27-30-43)37-16-6-5-7-17-37/h4-35H,1-3H3/b14-4+,31-25-
• InChIKey: DFRCEJIZZZGATR-SNWFKYLUSA-N
• XLogP: 14.12
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.91
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(Z)-2-[3,3-dimethyl-2-[(E)-prop-1-enyl]inden-1-yl]ethenyl]phenyl]phenyl]-9-(4-phenylphenyl)carbazole?

The IUPAC name of 3-[3-[3-[(Z)-2-[3,3-dimethyl-2-[(E)-prop-1-enyl]inden-1-yl]ethenyl]phenyl]phenyl]-9-(4-phenylphenyl)carbazole (CID 144640124) is 3-[3-[3-[(Z)-2-[3,3-dimethyl-2-[(E)-prop-1-enyl]inden-1-yl]ethenyl]phenyl]phenyl]-9-(4-phenylphenyl)carbazole.

What is the SMILES notation for 3-[3-[3-[(Z)-2-[3,3-dimethyl-2-[(E)-prop-1-enyl]inden-1-yl]ethenyl]phenyl]phenyl]-9-(4-phenylphenyl)carbazole?

The canonical SMILES for 3-[3-[3-[(Z)-2-[3,3-dimethyl-2-[(E)-prop-1-enyl]inden-1-yl]ethenyl]phenyl]phenyl]-9-(4-phenylphenyl)carbazole is C/C=C/C1=C(/C=C\c2cccc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)c3)c2)c2ccccc2C1(C)C.

What is the InChIKey of 3-[3-[3-[(Z)-2-[3,3-dimethyl-2-[(E)-prop-1-enyl]inden-1-yl]ethenyl]phenyl]phenyl]-9-(4-phenylphenyl)carbazole?

The InChIKey is DFRCEJIZZZGATR-SNWFKYLUSA-N. The full InChI is InChI=1S/C52H41N/c1-4-14-48-45(44-21-8-10-23-49(44)52(48,2)3)31-25-36-15-12-18-39(33-36)40-19-13-20-41(34-40)42-28-32-51-47(35-42)46-22-9-11-24-50(46)53(51)43-29-26-38(27-30-43)37-16-6-5-7-17-37/h4-35H,1-3H3/b14-4+,31-25-.

What are the key properties of 3-[3-[3-[(Z)-2-[3,3-dimethyl-2-[(E)-prop-1-enyl]inden-1-yl]ethenyl]phenyl]phenyl]-9-(4-phenylphenyl)carbazole?

3-[3-[3-[(Z)-2-[3,3-dimethyl-2-[(E)-prop-1-enyl]inden-1-yl]ethenyl]phenyl]phenyl]-9-(4-phenylphenyl)carbazole has a molecular weight of 679.91 g/mol, XLogP of 14.12, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[(Z)-2-[3,3-dimethyl-2-[(E)-prop-1-enyl]inden-1-yl]ethenyl]phenyl]phenyl]-9-(4-phenylphenyl)carbazole is sourced from PubChem (CID 144640124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).