10-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]-10',10'-dimethylspiro[acridine-9,9'-anthracene]-2',7'-dicarbonitrile

C49H37N3 — CID 154930078

IUPAC10-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]-10',10'-dimethylspiro[acridine-9,9'-anthracene]-2',7'-dicarbonitrile
SMILESC=C/C=C\C=C(/C)c1cc(-c2ccccc2)cc(N2c3ccccc3C3(c4ccccc42)c2cc(C#N)ccc2C(C)(C)c2ccc(C#N)cc23)c1
InChIInChI=1S/C49H37N3/c1-5-6-8-15-33(2)37-28-38(36-16-9-7-10-17-36)30-39(29-37)52-46-20-13-11-18-42(46)49(43-19-12-14-21-47(43)52)44-26-34(31-50)22-24-40(44)48(3,4)41-25-23-35(32-51)27-45(41)49/h5-30H,1H2,2-4H3/b8-6-,33-15+
InChIKeyFOEANHUPKWJYEM-NQLSEIMMSA-N
MW667.86 g/mol
LogP12.05
Rot. Bonds5

About 10-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]-10',10'-dimethylspiro[acridine-9,9'-anthracene]-2',7'-dicarbonitrile

10-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]-10',10'-dimethylspiro[acridine-9,9'-anthracene]-2',7'-dicarbonitrile (PubChem CID 154930078) has the molecular formula C49H37N3 and a molecular weight of 667.86 g/mol. Its IUPAC name is 10-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]-10',10'-dimethylspiro[acridine-9,9'-anthracene]-2',7'-dicarbonitrile.

Molecular Properties

Compound Name10-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]-10',10'-dimethylspiro[acridine-9,9'-anthracene]-2',7'-dicarbonitrile
PubChem CID154930078
Molecular FormulaC49H37N3
Molecular Weight667.86 g/mol
Exact Mass667.30
IUPAC Name10-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]-10',10'-dimethylspiro[acridine-9,9'-anthracene]-2',7'-dicarbonitrile
SMILESC=C/C=C\C=C(/C)c1cc(-c2ccccc2)cc(N2c3ccccc3C3(c4ccccc42)c2cc(C#N)ccc2C(C)(C)c2ccc(C#N)cc23)c1
InChIInChI=1S/C49H37N3/c1-5-6-8-15-33(2)37-28-38(36-16-9-7-10-17-36)30-39(29-37)52-46-20-13-11-18-42(46)49(43-19-12-14-21-47(43)52)44-26-34(31-50)22-24-40(44)48(3,4)41-25-23-35(32-51)27-45(41)49/h5-30H,1H2,2-4H3/b8-6-,33-15+
InChIKeyFOEANHUPKWJYEM-NQLSEIMMSA-N
XLogP12.05
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.86
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-(cyclopenta-2,4-dien-1-ylmethyl)-2'-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-10',10'-dimethyl-7'-phenylspiro[acridine-9,9'-anthracene]
CID 138633412
10-[3-(9,9-dimethylacridin-10-yl)-5-phenylphenyl]-9,9-dimethylacridine
CID 59399603
3-[3-cyano-5-(9,9-diphenylacridin-10-yl)phenyl]-5-(9,9-diphenylacridin-10-yl)benzonitrile
CID 130415578
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile
CID 152865534
4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-2,5-diphenylphenyl]benzonitrile
CID 155298681
4-[7-(9,9-dimethylacridin-10-yl)-9,9-dimethyl-10-phenylacridin-2-yl]benzene-1,3-dicarbonitrile
CID 134579025
3-[2-[3-carbazol-9-yl-5-(9,9-dimethylacridin-10-yl)phenyl]phenyl]benzonitrile
CID 126496772
2-[4-[3-(9,9-dimethylacridin-10-yl)phenyl]phenyl]pyridine-4-carbonitrile
CID 146542724
4-[3-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile
CID 126496702
10-[3-(9,9-dimethylacridin-10-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528452
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-14,14-dimethylquinolino[3,2-b]phenothiazine
CID 154647106
4-(9,9-diphenylacridin-10-yl)benzonitrile
CID 59470082

Frequently Asked Questions

What is the IUPAC name of 10-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]-10',10'-dimethylspiro[acridine-9,9'-anthracene]-2',7'-dicarbonitrile?
The IUPAC name of 10-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]-10',10'-dimethylspiro[acridine-9,9'-anthracene]-2',7'-dicarbonitrile (CID 154930078) is 10-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]-10',10'-dimethylspiro[acridine-9,9'-anthracene]-2',7'-dicarbonitrile.
What is the SMILES notation for 10-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]-10',10'-dimethylspiro[acridine-9,9'-anthracene]-2',7'-dicarbonitrile?
The canonical SMILES for 10-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]-10',10'-dimethylspiro[acridine-9,9'-anthracene]-2',7'-dicarbonitrile is C=C/C=C\C=C(/C)c1cc(-c2ccccc2)cc(N2c3ccccc3C3(c4ccccc42)c2cc(C#N)ccc2C(C)(C)c2ccc(C#N)cc23)c1.
What is the InChIKey of 10-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]-10',10'-dimethylspiro[acridine-9,9'-anthracene]-2',7'-dicarbonitrile?
The InChIKey is FOEANHUPKWJYEM-NQLSEIMMSA-N. The full InChI is InChI=1S/C49H37N3/c1-5-6-8-15-33(2)37-28-38(36-16-9-7-10-17-36)30-39(29-37)52-46-20-13-11-18-42(46)49(43-19-12-14-21-47(43)52)44-26-34(31-50)22-24-40(44)48(3,4)41-25-23-35(32-51)27-45(41)49/h5-30H,1H2,2-4H3/b8-6-,33-15+.
What are the key properties of 10-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]-10',10'-dimethylspiro[acridine-9,9'-anthracene]-2',7'-dicarbonitrile?
10-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]-10',10'-dimethylspiro[acridine-9,9'-anthracene]-2',7'-dicarbonitrile has a molecular weight of 667.86 g/mol, XLogP of 12.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]-10',10'-dimethylspiro[acridine-9,9'-anthracene]-2',7'-dicarbonitrile is sourced from PubChem (CID 154930078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).