N-(4-tert-butylphenyl)-N-(4-phenylphenyl)-3-[(2E,4E)-4-spiro[fluorene-9,4'-tricyclo[5.2.1.03,9]decane]-3-ylhexa-2,4-dien-2-yl]aniline

C56H55N — CID 156567929

About N-(4-tert-butylphenyl)-N-(4-phenylphenyl)-3-[(2E,4E)-4-spiro[fluorene-9,4'-tricyclo[5.2.1.03,9]decane]-3-ylhexa-2,4-dien-2-yl]aniline

N-(4-tert-butylphenyl)-N-(4-phenylphenyl)-3-[(2E,4E)-4-spiro[fluorene-9,4'-tricyclo[5.2.1.03,9]decane]-3-ylhexa-2,4-dien-2-yl]aniline (PubChem CID 156567929) has the molecular formula C56H55N and a molecular weight of 742.06 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-(4-phenylphenyl)-3-[(2E,4E)-4-spiro[fluorene-9,4'-tricyclo[5.2.1.03,9]decane]-3-ylhexa-2,4-dien-2-yl]aniline.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-(4-phenylphenyl)-3-[(2E,4E)-4-spiro[fluorene-9,4'-tricyclo[5.2.1.03,9]decane]-3-ylhexa-2,4-dien-2-yl]aniline
• PubChem CID: 156567929
• Molecular Formula: C56H55N
• Molecular Weight: 742.06 g/mol
• Exact Mass: 741.43
• IUPAC Name: N-(4-tert-butylphenyl)-N-(4-phenylphenyl)-3-[(2E,4E)-4-spiro[fluorene-9,4'-tricyclo[5.2.1.03,9]decane]-3-ylhexa-2,4-dien-2-yl]aniline
• SMILES: C/C=C(\C=C(/C)c1cccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(C(C)(C)C)cc2)c1)c1ccc2c(c1)-c1ccccc1C21CCC2CC3CC1C3C2
• InChI: InChI=1S/C56H55N/c1-6-39(43-21-28-53-51(35-43)49-17-10-11-18-52(49)56(53)30-29-38-32-44-36-54(56)50(44)33-38)31-37(2)42-15-12-16-48(34-42)57(47-26-22-45(23-27-47)55(3,4)5)46-24-19-41(20-25-46)40-13-8-7-9-14-40/h6-28,31,34-35,38,44,50,54H,29-30,32-33,36H2,1-5H3/b37-31+,39-6+
• InChIKey: OMWQYRSQWRUVQY-MEMRPBQOSA-N
• XLogP: 15.35
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.06
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	0
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 N-(4-tert-butylphenyl)-N-(4-phenylphenyl)-3-[(2E,4E)-4-spiro[fluorene-9,4'-tricyclo[5.2.1.03,9]decane]-3-ylhexa-2,4-dien-2-yl]aniline?

The IUPAC name of N-(4-tert-butylphenyl)-N-(4-phenylphenyl)-3-[(2E,4E)-4-spiro[fluorene-9,4'-tricyclo[5.2.1.03,9]decane]-3-ylhexa-2,4-dien-2-yl]aniline (CID 156567929) is N-(4-tert-butylphenyl)-N-(4-phenylphenyl)-3-[(2E,4E)-4-spiro[fluorene-9,4'-tricyclo[5.2.1.03,9]decane]-3-ylhexa-2,4-dien-2-yl]aniline.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-(4-phenylphenyl)-3-[(2E,4E)-4-spiro[fluorene-9,4'-tricyclo[5.2.1.03,9]decane]-3-ylhexa-2,4-dien-2-yl]aniline?

The canonical SMILES for N-(4-tert-butylphenyl)-N-(4-phenylphenyl)-3-[(2E,4E)-4-spiro[fluorene-9,4'-tricyclo[5.2.1.03,9]decane]-3-ylhexa-2,4-dien-2-yl]aniline is C/C=C(\C=C(/C)c1cccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(C(C)(C)C)cc2)c1)c1ccc2c(c1)-c1ccccc1C21CCC2CC3CC1C3C2.

What is the InChIKey of N-(4-tert-butylphenyl)-N-(4-phenylphenyl)-3-[(2E,4E)-4-spiro[fluorene-9,4'-tricyclo[5.2.1.03,9]decane]-3-ylhexa-2,4-dien-2-yl]aniline?

The InChIKey is OMWQYRSQWRUVQY-MEMRPBQOSA-N. The full InChI is InChI=1S/C56H55N/c1-6-39(43-21-28-53-51(35-43)49-17-10-11-18-52(49)56(53)30-29-38-32-44-36-54(56)50(44)33-38)31-37(2)42-15-12-16-48(34-42)57(47-26-22-45(23-27-47)55(3,4)5)46-24-19-41(20-25-46)40-13-8-7-9-14-40/h6-28,31,34-35,38,44,50,54H,29-30,32-33,36H2,1-5H3/b37-31+,39-6+.

What are the key properties of N-(4-tert-butylphenyl)-N-(4-phenylphenyl)-3-[(2E,4E)-4-spiro[fluorene-9,4'-tricyclo[5.2.1.03,9]decane]-3-ylhexa-2,4-dien-2-yl]aniline?

N-(4-tert-butylphenyl)-N-(4-phenylphenyl)-3-[(2E,4E)-4-spiro[fluorene-9,4'-tricyclo[5.2.1.03,9]decane]-3-ylhexa-2,4-dien-2-yl]aniline has a molecular weight of 742.06 g/mol, XLogP of 15.35, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-(4-phenylphenyl)-3-[(2E,4E)-4-spiro[fluorene-9,4'-tricyclo[5.2.1.03,9]decane]-3-ylhexa-2,4-dien-2-yl]aniline is sourced from PubChem (CID 156567929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).