(1Z,4E,6E,8E,10Z)-1-N-benzylidene-4,7,8-trimethyl-1-(6'-quinolin-8-ylspiro[fluorene-9,9'-xanthene]-3'-yl)dodeca-1,4,6,8,10-pentaene-1,3-diimine

C56H45N3O — CID 146549534

IUPAC(1Z,4E,6E,8E,10Z)-1-N-benzylidene-4,7,8-trimethyl-1-(6'-quinolin-8-ylspiro[fluorene-9,9'-xanthene]-3'-yl)dodeca-1,4,6,8,10-pentaene-1,3-diimine
SMILES[H]/N=C(/C=C(\N=C\c1ccccc1)c1ccc2c(c1)Oc1cc(-c3cccc4cccnc34)ccc1C21c2ccccc2-c2ccccc21)C(\C)=C\C=C(C)\C(C)=C\C=C/C
InChIInChI=1S/C56H45N3O/c1-5-6-16-37(2)38(3)26-27-39(4)51(57)35-52(59-36-40-17-8-7-9-18-40)43-29-31-50-54(34-43)60-53-33-42(44-23-14-19-41-20-15-32-58-55(41)44)28-30-49(53)56(50)47-24-12-10-21-45(47)46-22-11-13-25-48(46)56/h5-36,57H,1-4H3/b6-5-,37-16+,38-26+,39-27+,52-35-,57-51-,59-36+
InChIKeyCVKJXPQNNBPYTC-QUVUBTDUSA-N
MW776.00 g/mol
LogP14.27
Rot. Bonds9

About (1Z,4E,6E,8E,10Z)-1-N-benzylidene-4,7,8-trimethyl-1-(6'-quinolin-8-ylspiro[fluorene-9,9'-xanthene]-3'-yl)dodeca-1,4,6,8,10-pentaene-1,3-diimine

(1Z,4E,6E,8E,10Z)-1-N-benzylidene-4,7,8-trimethyl-1-(6'-quinolin-8-ylspiro[fluorene-9,9'-xanthene]-3'-yl)dodeca-1,4,6,8,10-pentaene-1,3-diimine (PubChem CID 146549534) has the molecular formula C56H45N3O and a molecular weight of 776.00 g/mol. Its IUPAC name is (1Z,4E,6E,8E,10Z)-1-N-benzylidene-4,7,8-trimethyl-1-(6'-quinolin-8-ylspiro[fluorene-9,9'-xanthene]-3'-yl)dodeca-1,4,6,8,10-pentaene-1,3-diimine.

Molecular Properties

Compound Name(1Z,4E,6E,8E,10Z)-1-N-benzylidene-4,7,8-trimethyl-1-(6'-quinolin-8-ylspiro[fluorene-9,9'-xanthene]-3'-yl)dodeca-1,4,6,8,10-pentaene-1,3-diimine
PubChem CID146549534
Molecular FormulaC56H45N3O
Molecular Weight776.00 g/mol
Exact Mass775.36
IUPAC Name(1Z,4E,6E,8E,10Z)-1-N-benzylidene-4,7,8-trimethyl-1-(6'-quinolin-8-ylspiro[fluorene-9,9'-xanthene]-3'-yl)dodeca-1,4,6,8,10-pentaene-1,3-diimine
SMILES[H]/N=C(/C=C(\N=C\c1ccccc1)c1ccc2c(c1)Oc1cc(-c3cccc4cccnc34)ccc1C21c2ccccc2-c2ccccc21)C(\C)=C\C=C(C)\C(C)=C\C=C/C
InChIInChI=1S/C56H45N3O/c1-5-6-16-37(2)38(3)26-27-39(4)51(57)35-52(59-36-40-17-8-7-9-18-40)43-29-31-50-54(34-43)60-53-33-42(44-23-14-19-41-20-15-32-58-55(41)44)28-30-49(53)56(50)47-24-12-10-21-45(47)46-22-11-13-25-48(46)56/h5-36,57H,1-4H3/b6-5-,37-16+,38-26+,39-27+,52-35-,57-51-,59-36+
InChIKeyCVKJXPQNNBPYTC-QUVUBTDUSA-N
XLogP14.27
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.00
LogP ≤ 514.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1Z,4E,6E,8E,10Z)-1-N-benzylidene-4,7,8-trimethyl-1-(6'-quinolin-8-ylspiro[fluorene-9,9'-xanthene]-3'-yl)dodeca-1,4,6,8,10-pentaene-1,3-diimine with MolForge

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Related Compounds

8-[4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 137388424
8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline
CID 167178042
8-[6'-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline
CID 164793250
8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline
CID 146547799
N-[(1Z,3Z)-1-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]penta-1,3-dienyl]methanimine
CID 155476689
8-[6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]quinoline;8-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3-yl]quinoline;8-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]quinoline
CID 164954461
8-[4-[6-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]quinoline
CID 146547263
8-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 146649010
7-[6'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline
CID 164793113
2-(4-bromophenyl)-4,6-diphenylpyrimidine;8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline;8-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoline
CID 164961042
8-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline
CID 146547205
8-[4-[4-phenyl-6-[6-(9,9'-spirobi[fluorene]-4'-yl)naphthalen-2-yl]-1,3,5-triazin-2-yl]phenyl]quinoline
CID 146648989

Frequently Asked Questions

What is the IUPAC name of (1Z,4E,6E,8E,10Z)-1-N-benzylidene-4,7,8-trimethyl-1-(6'-quinolin-8-ylspiro[fluorene-9,9'-xanthene]-3'-yl)dodeca-1,4,6,8,10-pentaene-1,3-diimine?
The IUPAC name of (1Z,4E,6E,8E,10Z)-1-N-benzylidene-4,7,8-trimethyl-1-(6'-quinolin-8-ylspiro[fluorene-9,9'-xanthene]-3'-yl)dodeca-1,4,6,8,10-pentaene-1,3-diimine (CID 146549534) is (1Z,4E,6E,8E,10Z)-1-N-benzylidene-4,7,8-trimethyl-1-(6'-quinolin-8-ylspiro[fluorene-9,9'-xanthene]-3'-yl)dodeca-1,4,6,8,10-pentaene-1,3-diimine.
What is the SMILES notation for (1Z,4E,6E,8E,10Z)-1-N-benzylidene-4,7,8-trimethyl-1-(6'-quinolin-8-ylspiro[fluorene-9,9'-xanthene]-3'-yl)dodeca-1,4,6,8,10-pentaene-1,3-diimine?
The canonical SMILES for (1Z,4E,6E,8E,10Z)-1-N-benzylidene-4,7,8-trimethyl-1-(6'-quinolin-8-ylspiro[fluorene-9,9'-xanthene]-3'-yl)dodeca-1,4,6,8,10-pentaene-1,3-diimine is [H]/N=C(/C=C(\N=C\c1ccccc1)c1ccc2c(c1)Oc1cc(-c3cccc4cccnc34)ccc1C21c2ccccc2-c2ccccc21)C(\C)=C\C=C(C)\C(C)=C\C=C/C.
What is the InChIKey of (1Z,4E,6E,8E,10Z)-1-N-benzylidene-4,7,8-trimethyl-1-(6'-quinolin-8-ylspiro[fluorene-9,9'-xanthene]-3'-yl)dodeca-1,4,6,8,10-pentaene-1,3-diimine?
The InChIKey is CVKJXPQNNBPYTC-QUVUBTDUSA-N. The full InChI is InChI=1S/C56H45N3O/c1-5-6-16-37(2)38(3)26-27-39(4)51(57)35-52(59-36-40-17-8-7-9-18-40)43-29-31-50-54(34-43)60-53-33-42(44-23-14-19-41-20-15-32-58-55(41)44)28-30-49(53)56(50)47-24-12-10-21-45(47)46-22-11-13-25-48(46)56/h5-36,57H,1-4H3/b6-5-,37-16+,38-26+,39-27+,52-35-,57-51-,59-36+.
What are the key properties of (1Z,4E,6E,8E,10Z)-1-N-benzylidene-4,7,8-trimethyl-1-(6'-quinolin-8-ylspiro[fluorene-9,9'-xanthene]-3'-yl)dodeca-1,4,6,8,10-pentaene-1,3-diimine?
(1Z,4E,6E,8E,10Z)-1-N-benzylidene-4,7,8-trimethyl-1-(6'-quinolin-8-ylspiro[fluorene-9,9'-xanthene]-3'-yl)dodeca-1,4,6,8,10-pentaene-1,3-diimine has a molecular weight of 776.00 g/mol, XLogP of 14.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4E,6E,8E,10Z)-1-N-benzylidene-4,7,8-trimethyl-1-(6'-quinolin-8-ylspiro[fluorene-9,9'-xanthene]-3'-yl)dodeca-1,4,6,8,10-pentaene-1,3-diimine is sourced from PubChem (CID 146549534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).