N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-amine

C40H35N — CID 166647173

IUPACN-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-amine
SMILESC/C=C\C(=C/C)c1ccc(Nc2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C3(C)C)cc1
InChIInChI=1S/C40H35N/c1-5-13-27(6-2)28-20-22-29(23-21-28)41-30-24-25-36-38(26-30)40(37-19-12-11-18-35(37)39(36,3)4)33-16-9-7-14-31(33)32-15-8-10-17-34(32)40/h5-26,41H,1-4H3/b13-5-,27-6+
InChIKeyVYHOWJTVGYDWDW-ZQZBGEAVSA-N
MW529.73 g/mol
LogP10.41
Rot. Bonds4

About N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-amine

N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-amine (PubChem CID 166647173) has the molecular formula C40H35N and a molecular weight of 529.73 g/mol. Its IUPAC name is N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-amine.

Molecular Properties

Compound NameN-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-amine
PubChem CID166647173
Molecular FormulaC40H35N
Molecular Weight529.73 g/mol
Exact Mass529.28
IUPAC NameN-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-amine
SMILESC/C=C\C(=C/C)c1ccc(Nc2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C3(C)C)cc1
InChIInChI=1S/C40H35N/c1-5-13-27(6-2)28-20-22-29(23-21-28)41-30-24-25-36-38(26-30)40(37-19-12-11-18-35(37)39(36,3)4)33-16-9-7-14-31(33)32-15-8-10-17-34(32)40/h5-26,41H,1-4H3/b13-5-,27-6+
InChIKeyVYHOWJTVGYDWDW-ZQZBGEAVSA-N
XLogP10.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-amine?
The IUPAC name of N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-amine (CID 166647173) is N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-amine.
What is the SMILES notation for N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-amine?
The canonical SMILES for N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-amine is C/C=C\C(=C/C)c1ccc(Nc2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2C3(C)C)cc1.
What is the InChIKey of N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-amine?
The InChIKey is VYHOWJTVGYDWDW-ZQZBGEAVSA-N. The full InChI is InChI=1S/C40H35N/c1-5-13-27(6-2)28-20-22-29(23-21-28)41-30-24-25-36-38(26-30)40(37-19-12-11-18-35(37)39(36,3)4)33-16-9-7-14-31(33)32-15-8-10-17-34(32)40/h5-26,41H,1-4H3/b13-5-,27-6+.
What are the key properties of N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-amine?
N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-amine has a molecular weight of 529.73 g/mol, XLogP of 10.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-amine is sourced from PubChem (CID 166647173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).