[6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-phenylspiro[acridine-9,9'-fluorene]-10-yl]dibenzofuran-4-yl]-trimethyl-λ4-sulfane

C53H43NOS — CID 144782049

IUPAC[6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-phenylspiro[acridine-9,9'-fluorene]-10-yl]dibenzofuran-4-yl]-trimethyl-λ4-sulfane
SMILESC=C/C=C(\C=C/C)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3ccccc3)ccc1N2c1cccc2c1oc1c(S(C)(C)C)cccc12
InChIInChI=1S/C53H43NOS/c1-6-17-35(18-7-2)37-29-31-47-45(33-37)53(43-25-13-11-21-39(43)40-22-12-14-26-44(40)53)46-34-38(36-19-9-8-10-20-36)30-32-48(46)54(47)49-27-15-23-41-42-24-16-28-50(56(3,4)5)52(42)55-51(41)49/h6-34H,1H2,2-5H3/b18-7-,35-17+
InChIKeyVMKZAHXIWCUVIU-QQZFVEEISA-N
MW742.00 g/mol
LogP14.60
Rot. Bonds6

About [6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-phenylspiro[acridine-9,9'-fluorene]-10-yl]dibenzofuran-4-yl]-trimethyl-λ4-sulfane

[6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-phenylspiro[acridine-9,9'-fluorene]-10-yl]dibenzofuran-4-yl]-trimethyl-λ4-sulfane (PubChem CID 144782049) has the molecular formula C53H43NOS and a molecular weight of 742.00 g/mol. Its IUPAC name is [6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-phenylspiro[acridine-9,9'-fluorene]-10-yl]dibenzofuran-4-yl]-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name[6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-phenylspiro[acridine-9,9'-fluorene]-10-yl]dibenzofuran-4-yl]-trimethyl-λ4-sulfane
PubChem CID144782049
Molecular FormulaC53H43NOS
Molecular Weight742.00 g/mol
Exact Mass741.31
IUPAC Name[6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-phenylspiro[acridine-9,9'-fluorene]-10-yl]dibenzofuran-4-yl]-trimethyl-λ4-sulfane
SMILESC=C/C=C(\C=C/C)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3ccccc3)ccc1N2c1cccc2c1oc1c(S(C)(C)C)cccc12
InChIInChI=1S/C53H43NOS/c1-6-17-35(18-7-2)37-29-31-47-45(33-37)53(43-25-13-11-21-39(43)40-22-12-14-26-44(40)53)46-34-38(36-19-9-8-10-20-36)30-32-48(46)54(47)49-27-15-23-41-42-24-16-28-50(56(3,4)5)52(42)55-51(41)49/h6-34H,1H2,2-5H3/b18-7-,35-17+
InChIKeyVMKZAHXIWCUVIU-QQZFVEEISA-N
XLogP14.60
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.00
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,6,12,12-tetramethyl-8-phenylindeno[1,2-b]fluorene
CID 143467691
10-[6-(2-buta-1,3-dien-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]-2,7-diphenylspiro[acridine-9,9'-fluorene]
CID 123932288
10-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2,7-diphenylspiro[acridine-9,9'-xanthene]
CID 121382487
9-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-9-phenylfluorene
CID 163640808
2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 144979795
2,7,9,9-tetraphenyl-10-(9,9'-spirobi[fluorene]-1-yl)acridine
CID 168750131
7-(3,5-diphenylphenyl)-15-[15-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaen-7-yl]-11-oxapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(20),2(21),3,5,7,9,12,14,16,18-decaene
CID 139483319
2-[(2Z,4E)-4-(9,9-dimethylfluoren-2-yl)hepta-2,4,6-trienyl]-9,9-dimethyl-7-phenylfluorene
CID 145474559
2-dibenzofuran-4-yl-10-[4-(9,9-dimethylfluoren-1-yl)phenyl]-10'-(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 118465153
9-(2,4-diphenylphenyl)-2,3-bis(ethenyl)-10-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-2-phenylphenyl]anthracene
CID 145493781
2-[4-[(3Z)-penta-1,3-dien-2-yl]phenyl]-9,9'-spirobi[fluorene]
CID 144925252
[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;2-N,2-N',2-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine
CID 142370739

Frequently Asked Questions

What is the IUPAC name of [6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-phenylspiro[acridine-9,9'-fluorene]-10-yl]dibenzofuran-4-yl]-trimethyl-λ4-sulfane?
The IUPAC name of [6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-phenylspiro[acridine-9,9'-fluorene]-10-yl]dibenzofuran-4-yl]-trimethyl-λ4-sulfane (CID 144782049) is [6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-phenylspiro[acridine-9,9'-fluorene]-10-yl]dibenzofuran-4-yl]-trimethyl-λ4-sulfane.
What is the SMILES notation for [6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-phenylspiro[acridine-9,9'-fluorene]-10-yl]dibenzofuran-4-yl]-trimethyl-λ4-sulfane?
The canonical SMILES for [6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-phenylspiro[acridine-9,9'-fluorene]-10-yl]dibenzofuran-4-yl]-trimethyl-λ4-sulfane is C=C/C=C(\C=C/C)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3ccccc3)ccc1N2c1cccc2c1oc1c(S(C)(C)C)cccc12.
What is the InChIKey of [6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-phenylspiro[acridine-9,9'-fluorene]-10-yl]dibenzofuran-4-yl]-trimethyl-λ4-sulfane?
The InChIKey is VMKZAHXIWCUVIU-QQZFVEEISA-N. The full InChI is InChI=1S/C53H43NOS/c1-6-17-35(18-7-2)37-29-31-47-45(33-37)53(43-25-13-11-21-39(43)40-22-12-14-26-44(40)53)46-34-38(36-19-9-8-10-20-36)30-32-48(46)54(47)49-27-15-23-41-42-24-16-28-50(56(3,4)5)52(42)55-51(41)49/h6-34H,1H2,2-5H3/b18-7-,35-17+.
What are the key properties of [6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-phenylspiro[acridine-9,9'-fluorene]-10-yl]dibenzofuran-4-yl]-trimethyl-λ4-sulfane?
[6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-phenylspiro[acridine-9,9'-fluorene]-10-yl]dibenzofuran-4-yl]-trimethyl-λ4-sulfane has a molecular weight of 742.00 g/mol, XLogP of 14.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-7-phenylspiro[acridine-9,9'-fluorene]-10-yl]dibenzofuran-4-yl]-trimethyl-λ4-sulfane is sourced from PubChem (CID 144782049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).