5-[2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline

C51H44N4O — CID 123902987

IUPAC5-[2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline
SMILESCCCOc1ccc(-c2ccc3c(c2)C(C)(C)c2c-3ccc3c2C(C)(C)c2cc(-c4nc(C5=CC=CCC5)nc(-c5ccccc5)n4)ccc2-3)c2cccnc12
InChIInChI=1S/C51H44N4O/c1-6-28-56-43-26-25-35(40-18-13-27-52-46(40)43)33-19-21-36-38-23-24-39-37-22-20-34(30-42(37)51(4,5)45(39)44(38)50(2,3)41(36)29-33)49-54-47(31-14-9-7-10-15-31)53-48(55-49)32-16-11-8-12-17-32/h7-11,13-16,18-27,29-30H,6,12,17,28H2,1-5H3
InChIKeyCQSVFPPIXAOVGE-UHFFFAOYSA-N
MW728.94 g/mol
LogP12.56
Rot. Bonds7

About 5-[2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline

5-[2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline (PubChem CID 123902987) has the molecular formula C51H44N4O and a molecular weight of 728.94 g/mol. Its IUPAC name is 5-[2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline.

Molecular Properties

Compound Name5-[2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline
PubChem CID123902987
Molecular FormulaC51H44N4O
Molecular Weight728.94 g/mol
Exact Mass728.35
IUPAC Name5-[2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline
SMILESCCCOc1ccc(-c2ccc3c(c2)C(C)(C)c2c-3ccc3c2C(C)(C)c2cc(-c4nc(C5=CC=CCC5)nc(-c5ccccc5)n4)ccc2-3)c2cccnc12
InChIInChI=1S/C51H44N4O/c1-6-28-56-43-26-25-35(40-18-13-27-52-46(40)43)33-19-21-36-38-23-24-39-37-22-20-34(30-42(37)51(4,5)45(39)44(38)50(2,3)41(36)29-33)49-54-47(31-14-9-7-10-15-31)53-48(55-49)32-16-11-8-12-17-32/h7-11,13-16,18-27,29-30H,6,12,17,28H2,1-5H3
InChIKeyCQSVFPPIXAOVGE-UHFFFAOYSA-N
XLogP12.56
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.94
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline with MolForge

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Related Compounds

5-[(8-Methoxy-2-methyl-7-prop-2-enylquinolin-5-yl)methyl]pyrimidine-2,4-diamine
CID 12849779
5-[(8-Methoxy-7-propylquinolin-5-yl)methyl]pyrimidine-2,4-diamine
CID 12849783
[4-Amino-6-(8-quinolyloxymethyl)(1,3,5-triazin-2-yl)]phenylamine
CID 899251
7-(2,3-dihydro-1-benzofuran-5-yl)-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)quinazolin-2-amine
CID 163290715
2-[[3-(2,2-Dimethyl-1-phenylpropyl)-4-(2-methylpyrimidin-4-yl)phenoxy]methyl]-6-fluoroquinoline
CID 16112799
8-(Cyclohexylmethoxy)-6-(3,4-difluorophenyl)-4-methyl-2-pyridin-3-ylquinazoline
CID 71180801
2-[3-[3'-[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-4-(4-pyridin-2-ylphenyl)-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazine
CID 155305591
10-[10-[1-Fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine
CID 164819119
2-[4-[4-[6'-[4,6-Bis[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]-2-pyridinyl]phenyl]-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazine
CID 166738052
10-[4-[1-Fluoro-6-(6'-isoquinolin-7-yl-2'-propan-2-yloxyspiro[adamantane-2,9'-fluorene]-4'-yl)-9,9-dimethylfluoren-3-yl]anthracen-9-yl]phenoxazine
CID 167165155
2-[5-(4-Fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]quinazoline
CID 169290848
2-[4-[5-(4-Fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]quinazoline
CID 169290886

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline?
The IUPAC name of 5-[2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline (CID 123902987) is 5-[2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline.
What is the SMILES notation for 5-[2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline?
The canonical SMILES for 5-[2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline is CCCOc1ccc(-c2ccc3c(c2)C(C)(C)c2c-3ccc3c2C(C)(C)c2cc(-c4nc(C5=CC=CCC5)nc(-c5ccccc5)n4)ccc2-3)c2cccnc12.
What is the InChIKey of 5-[2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline?
The InChIKey is CQSVFPPIXAOVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H44N4O/c1-6-28-56-43-26-25-35(40-18-13-27-52-46(40)43)33-19-21-36-38-23-24-39-37-22-20-34(30-42(37)51(4,5)45(39)44(38)50(2,3)41(36)29-33)49-54-47(31-14-9-7-10-15-31)53-48(55-49)32-16-11-8-12-17-32/h7-11,13-16,18-27,29-30H,6,12,17,28H2,1-5H3.
What are the key properties of 5-[2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline?
5-[2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline has a molecular weight of 728.94 g/mol, XLogP of 12.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-11,11,12,12-tetramethylindeno[2,1-a]fluoren-9-yl]-8-propoxyquinoline is sourced from PubChem (CID 123902987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).