7'-[(E)-2-[6-(9,10-diphenylphenanthren-3-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylspiro[cyclohexane-1,9'-fluorene]-2'-amine

C68H51N — CID 89075150

About 7'-[(E)-2-[6-(9,10-diphenylphenanthren-3-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylspiro[cyclohexane-1,9'-fluorene]-2'-amine

7'-[(E)-2-[6-(9,10-diphenylphenanthren-3-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylspiro[cyclohexane-1,9'-fluorene]-2'-amine (PubChem CID 89075150) has the molecular formula C68H51N and a molecular weight of 882.16 g/mol. Its IUPAC name is 7'-[(E)-2-[6-(9,10-diphenylphenanthren-3-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylspiro[cyclohexane-1,9'-fluorene]-2'-amine.

Molecular Properties

• Compound Name: 7'-[(E)-2-[6-(9,10-diphenylphenanthren-3-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylspiro[cyclohexane-1,9'-fluorene]-2'-amine
• PubChem CID: 89075150
• Molecular Formula: C68H51N
• Molecular Weight: 882.16 g/mol
• Exact Mass: 881.40
• IUPAC Name: 7'-[(E)-2-[6-(9,10-diphenylphenanthren-3-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylspiro[cyclohexane-1,9'-fluorene]-2'-amine
• SMILES: C(=C/c1ccc2cc(-c3ccc4c(-c5ccccc5)c(-c5ccccc5)c5ccccc5c4c3)ccc2c1)\c1ccc2c(c1)C1(CCCCC1)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2
• InChI: InChI=1S/C68H51N/c1-6-18-49(19-7-1)66-61-27-15-14-26-58(61)63-45-54(35-38-62(63)67(66)50-20-8-2-9-21-50)53-34-33-51-42-47(30-32-52(51)44-53)28-29-48-31-37-59-60-39-36-57(46-65(60)68(64(59)43-48)40-16-5-17-41-68)69(55-22-10-3-11-23-55)56-24-12-4-13-25-56/h1-4,6-15,18-39,42-46H,5,16-17,40-41H2/b29-28+
• InChIKey: JSFWFWYCQDPCND-ZQHSETAFSA-N
• XLogP: 19.02
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.16
LogP ≤ 5	19.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7'-[(E)-2-[6-(9,10-diphenylphenanthren-3-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylspiro[cyclohexane-1,9'-fluorene]-2'-amine?

The IUPAC name of 7'-[(E)-2-[6-(9,10-diphenylphenanthren-3-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylspiro[cyclohexane-1,9'-fluorene]-2'-amine (CID 89075150) is 7'-[(E)-2-[6-(9,10-diphenylphenanthren-3-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylspiro[cyclohexane-1,9'-fluorene]-2'-amine.

What is the SMILES notation for 7'-[(E)-2-[6-(9,10-diphenylphenanthren-3-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylspiro[cyclohexane-1,9'-fluorene]-2'-amine?

The canonical SMILES for 7'-[(E)-2-[6-(9,10-diphenylphenanthren-3-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylspiro[cyclohexane-1,9'-fluorene]-2'-amine is C(=C/c1ccc2cc(-c3ccc4c(-c5ccccc5)c(-c5ccccc5)c5ccccc5c4c3)ccc2c1)\c1ccc2c(c1)C1(CCCCC1)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.

What is the InChIKey of 7'-[(E)-2-[6-(9,10-diphenylphenanthren-3-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylspiro[cyclohexane-1,9'-fluorene]-2'-amine?

The InChIKey is JSFWFWYCQDPCND-ZQHSETAFSA-N. The full InChI is InChI=1S/C68H51N/c1-6-18-49(19-7-1)66-61-27-15-14-26-58(61)63-45-54(35-38-62(63)67(66)50-20-8-2-9-21-50)53-34-33-51-42-47(30-32-52(51)44-53)28-29-48-31-37-59-60-39-36-57(46-65(60)68(64(59)43-48)40-16-5-17-41-68)69(55-22-10-3-11-23-55)56-24-12-4-13-25-56/h1-4,6-15,18-39,42-46H,5,16-17,40-41H2/b29-28+.

What are the key properties of 7'-[(E)-2-[6-(9,10-diphenylphenanthren-3-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylspiro[cyclohexane-1,9'-fluorene]-2'-amine?

7'-[(E)-2-[6-(9,10-diphenylphenanthren-3-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylspiro[cyclohexane-1,9'-fluorene]-2'-amine has a molecular weight of 882.16 g/mol, XLogP of 19.02, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[(E)-2-[6-(9,10-diphenylphenanthren-3-yl)naphthalen-2-yl]ethenyl]-N,N-diphenylspiro[cyclohexane-1,9'-fluorene]-2'-amine is sourced from PubChem (CID 89075150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).