(1Z,3E)-3-[9,9-dimethyl-6'-[4-(3-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-1,5-diphenylpenta-1,3-dien-1-amine

C63H49N — CID 142480492

About (1Z,3E)-3-[9,9-dimethyl-6'-[4-(3-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-1,5-diphenylpenta-1,3-dien-1-amine

(1Z,3E)-3-[9,9-dimethyl-6'-[4-(3-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-1,5-diphenylpenta-1,3-dien-1-amine (PubChem CID 142480492) has the molecular formula C63H49N and a molecular weight of 820.09 g/mol. Its IUPAC name is (1Z,3E)-3-[9,9-dimethyl-6'-[4-(3-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-1,5-diphenylpenta-1,3-dien-1-amine.

Molecular Properties

• Compound Name: (1Z,3E)-3-[9,9-dimethyl-6'-[4-(3-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-1,5-diphenylpenta-1,3-dien-1-amine
• PubChem CID: 142480492
• Molecular Formula: C63H49N
• Molecular Weight: 820.09 g/mol
• Exact Mass: 819.39
• IUPAC Name: (1Z,3E)-3-[9,9-dimethyl-6'-[4-(3-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-1,5-diphenylpenta-1,3-dien-1-amine
• SMILES: CC1(C)c2ccccc2C2(c3ccc(-c4ccc(-c5cccc(-c6ccccc6)c5)cc4)cc3-c3c(C(/C=C(\N)c4ccccc4)=C/Cc4ccccc4)cccc32)c2ccccc21
• InChI: InChI=1S/C63H49N/c1-62(2)55-27-12-14-29-57(55)63(58-30-15-13-28-56(58)62)54-39-38-50(46-36-34-45(35-37-46)49-25-16-24-48(40-49)44-20-8-4-9-21-44)41-53(54)61-52(26-17-31-59(61)63)51(33-32-43-18-6-3-7-19-43)42-60(64)47-22-10-5-11-23-47/h3-31,33-42H,32,64H2,1-2H3/b51-33+,60-42-
• InChIKey: SBHRUROHJCUFEN-MVCNLMKFSA-N
• XLogP: 15.32
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.09
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-[9,9-dimethyl-6'-[4-(3-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-1,5-diphenylpenta-1,3-dien-1-amine?

The IUPAC name of (1Z,3E)-3-[9,9-dimethyl-6'-[4-(3-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-1,5-diphenylpenta-1,3-dien-1-amine (CID 142480492) is (1Z,3E)-3-[9,9-dimethyl-6'-[4-(3-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-1,5-diphenylpenta-1,3-dien-1-amine.

What is the SMILES notation for (1Z,3E)-3-[9,9-dimethyl-6'-[4-(3-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-1,5-diphenylpenta-1,3-dien-1-amine?

The canonical SMILES for (1Z,3E)-3-[9,9-dimethyl-6'-[4-(3-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-1,5-diphenylpenta-1,3-dien-1-amine is CC1(C)c2ccccc2C2(c3ccc(-c4ccc(-c5cccc(-c6ccccc6)c5)cc4)cc3-c3c(C(/C=C(\N)c4ccccc4)=C/Cc4ccccc4)cccc32)c2ccccc21.

What is the InChIKey of (1Z,3E)-3-[9,9-dimethyl-6'-[4-(3-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-1,5-diphenylpenta-1,3-dien-1-amine?

The InChIKey is SBHRUROHJCUFEN-MVCNLMKFSA-N. The full InChI is InChI=1S/C63H49N/c1-62(2)55-27-12-14-29-57(55)63(58-30-15-13-28-56(58)62)54-39-38-50(46-36-34-45(35-37-46)49-25-16-24-48(40-49)44-20-8-4-9-21-44)41-53(54)61-52(26-17-31-59(61)63)51(33-32-43-18-6-3-7-19-43)42-60(64)47-22-10-5-11-23-47/h3-31,33-42H,32,64H2,1-2H3/b51-33+,60-42-.

What are the key properties of (1Z,3E)-3-[9,9-dimethyl-6'-[4-(3-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-1,5-diphenylpenta-1,3-dien-1-amine?

(1Z,3E)-3-[9,9-dimethyl-6'-[4-(3-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-1,5-diphenylpenta-1,3-dien-1-amine has a molecular weight of 820.09 g/mol, XLogP of 15.32, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3E)-3-[9,9-dimethyl-6'-[4-(3-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-1,5-diphenylpenta-1,3-dien-1-amine is sourced from PubChem (CID 142480492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).