9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole

C63H47N3 — CID 167178155

About 9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole

9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole (PubChem CID 167178155) has the molecular formula C63H47N3 and a molecular weight of 846.09 g/mol. Its IUPAC name is 9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole
• PubChem CID: 167178155
• Molecular Formula: C63H47N3
• Molecular Weight: 846.09 g/mol
• Exact Mass: 845.38
• IUPAC Name: 9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole
• SMILES: C=C/C=C(\C=C(/C)c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2C(C)(C)c2ccccc21)c1cc(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)n1
• InChI: InChI=1S/C63H47N3/c1-5-19-45(38-41(2)44-34-37-48-47-22-9-12-25-51(47)63(56(48)39-44)54-28-15-13-26-52(54)62(3,4)53-27-14-16-29-55(53)63)58-40-57(42-20-7-6-8-21-42)64-61(65-58)43-32-35-46(36-33-43)66-59-30-17-10-23-49(59)50-24-11-18-31-60(50)66/h5-40H,1H2,2-4H3/b41-38+,45-19+
• InChIKey: CBSOOFPANBNGCE-JCHVJBSYSA-N
• XLogP: 15.58
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.09
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole?

The IUPAC name of 9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole (CID 167178155) is 9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole.

What is the SMILES notation for 9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole?

The canonical SMILES for 9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole is C=C/C=C(\C=C(/C)c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2C(C)(C)c2ccccc21)c1cc(-c2ccccc2)nc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)n1.

What is the InChIKey of 9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole?

The InChIKey is CBSOOFPANBNGCE-JCHVJBSYSA-N. The full InChI is InChI=1S/C63H47N3/c1-5-19-45(38-41(2)44-34-37-48-47-22-9-12-25-51(47)63(56(48)39-44)54-28-15-13-26-52(54)62(3,4)53-27-14-16-29-55(53)63)58-40-57(42-20-7-6-8-21-42)64-61(65-58)43-32-35-46(36-33-43)66-59-30-17-10-23-49(59)50-24-11-18-31-60(50)66/h5-40H,1H2,2-4H3/b41-38+,45-19+.

What are the key properties of 9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole?

9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole has a molecular weight of 846.09 g/mol, XLogP of 15.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[(3E,5E)-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)hepta-1,3,5-trien-4-yl]-6-phenylpyrimidin-2-yl]phenyl]carbazole is sourced from PubChem (CID 167178155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).