8-[6-[2-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]spiro[8a,10a-dihydrothioxanthene-9,9'-fluorene]-3-yl]quinoline

C61H46N4S — CID 153486781

IUPAC8-[6-[2-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]spiro[8a,10a-dihydrothioxanthene-9,9'-fluorene]-3-yl]quinoline
SMILESC=C/C=C\C(=C)C(=C)/C=C\C(=C)C1=NC(C2=CC3Sc4cc(-c5cccc6cccnc56)ccc4C4(c5ccccc5-c5ccccc54)C3C=C2)N=C(c2ccc(-c3ccccc3)cc2)N1
InChIInChI=1S/C61H46N4S/c1-5-6-16-39(2)40(3)26-27-41(4)58-63-59(45-30-28-43(29-31-45)42-17-8-7-9-18-42)65-60(64-58)47-33-35-54-56(38-47)66-55-37-46(48-23-14-19-44-20-15-36-62-57(44)48)32-34-53(55)61(54)51-24-12-10-21-49(51)50-22-11-13-25-52(50)61/h5-38,54,56,60H,1-4H2,(H,63,64,65)/b16-6-,27-26-
InChIKeyQAHITNVVRUDTMK-NLZKTKLHSA-N
MW867.13 g/mol
LogP14.21
Rot. Bonds10

About 8-[6-[2-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]spiro[8a,10a-dihydrothioxanthene-9,9'-fluorene]-3-yl]quinoline

8-[6-[2-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]spiro[8a,10a-dihydrothioxanthene-9,9'-fluorene]-3-yl]quinoline (PubChem CID 153486781) has the molecular formula C61H46N4S and a molecular weight of 867.13 g/mol. Its IUPAC name is 8-[6-[2-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]spiro[8a,10a-dihydrothioxanthene-9,9'-fluorene]-3-yl]quinoline.

Molecular Properties

Compound Name8-[6-[2-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]spiro[8a,10a-dihydrothioxanthene-9,9'-fluorene]-3-yl]quinoline
PubChem CID153486781
Molecular FormulaC61H46N4S
Molecular Weight867.13 g/mol
Exact Mass866.34
IUPAC Name8-[6-[2-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]spiro[8a,10a-dihydrothioxanthene-9,9'-fluorene]-3-yl]quinoline
SMILESC=C/C=C\C(=C)C(=C)/C=C\C(=C)C1=NC(C2=CC3Sc4cc(-c5cccc6cccnc56)ccc4C4(c5ccccc5-c5ccccc54)C3C=C2)N=C(c2ccc(-c3ccccc3)cc2)N1
InChIInChI=1S/C61H46N4S/c1-5-6-16-39(2)40(3)26-27-41(4)58-63-59(45-30-28-43(29-31-45)42-17-8-7-9-18-42)65-60(64-58)47-33-35-54-56(38-47)66-55-37-46(48-23-14-19-44-20-15-36-62-57(44)48)32-34-53(55)61(54)51-24-12-10-21-49(51)50-22-11-13-25-52(50)61/h5-38,54,56,60H,1-4H2,(H,63,64,65)/b16-6-,27-26-
InChIKeyQAHITNVVRUDTMK-NLZKTKLHSA-N
XLogP14.21
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.13
LogP ≤ 514.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[6-[2-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]spiro[8a,10a-dihydrothioxanthene-9,9'-fluorene]-3-yl]quinoline with MolForge

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Related Compounds

8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline
CID 164793099
8-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-5-(4-pyridin-3-ylphenyl)phenyl]quinoline
CID 145384087
8-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]quinoline
CID 167177391
8-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[4b,8a-dihydrofluorene-9,9'-thioxanthene]-4-yl]quinoline
CID 163587443
8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline
CID 146547163
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
8-(3-quinolin-8-ylphenyl)quinoline
CID 90955641
8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline
CID 146547799
N-[(3Z)-1-amino-2-methylidenehexa-3,5-dienylidene]-N'-[[6'-(3-quinolin-8-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]methyl]cyclohexa-1,5-diene-1-carboximidamide
CID 153486807
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-[3-[9-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]thioxanthen-9-yl]phenyl]quinoline
CID 146547967
8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
CID 164793257

Frequently Asked Questions

What is the IUPAC name of 8-[6-[2-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]spiro[8a,10a-dihydrothioxanthene-9,9'-fluorene]-3-yl]quinoline?
The IUPAC name of 8-[6-[2-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]spiro[8a,10a-dihydrothioxanthene-9,9'-fluorene]-3-yl]quinoline (CID 153486781) is 8-[6-[2-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]spiro[8a,10a-dihydrothioxanthene-9,9'-fluorene]-3-yl]quinoline.
What is the SMILES notation for 8-[6-[2-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]spiro[8a,10a-dihydrothioxanthene-9,9'-fluorene]-3-yl]quinoline?
The canonical SMILES for 8-[6-[2-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]spiro[8a,10a-dihydrothioxanthene-9,9'-fluorene]-3-yl]quinoline is C=C/C=C\C(=C)C(=C)/C=C\C(=C)C1=NC(C2=CC3Sc4cc(-c5cccc6cccnc56)ccc4C4(c5ccccc5-c5ccccc54)C3C=C2)N=C(c2ccc(-c3ccccc3)cc2)N1.
What is the InChIKey of 8-[6-[2-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]spiro[8a,10a-dihydrothioxanthene-9,9'-fluorene]-3-yl]quinoline?
The InChIKey is QAHITNVVRUDTMK-NLZKTKLHSA-N. The full InChI is InChI=1S/C61H46N4S/c1-5-6-16-39(2)40(3)26-27-41(4)58-63-59(45-30-28-43(29-31-45)42-17-8-7-9-18-42)65-60(64-58)47-33-35-54-56(38-47)66-55-37-46(48-23-14-19-44-20-15-36-62-57(44)48)32-34-53(55)61(54)51-24-12-10-21-49(51)50-22-11-13-25-52(50)61/h5-38,54,56,60H,1-4H2,(H,63,64,65)/b16-6-,27-26-.
What are the key properties of 8-[6-[2-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]spiro[8a,10a-dihydrothioxanthene-9,9'-fluorene]-3-yl]quinoline?
8-[6-[2-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]spiro[8a,10a-dihydrothioxanthene-9,9'-fluorene]-3-yl]quinoline has a molecular weight of 867.13 g/mol, XLogP of 14.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[2-[(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]spiro[8a,10a-dihydrothioxanthene-9,9'-fluorene]-3-yl]quinoline is sourced from PubChem (CID 153486781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).