5-[(2E)-2-[(Z)-but-2-enylidene]-1-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylideneindol-7-yl]-9-phenyl-4a,9a-dihydrocarbazole

C53H43N5 — CID 144531387

IUPAC5-[(2E)-2-[(Z)-but-2-enylidene]-1-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylideneindol-7-yl]-9-phenyl-4a,9a-dihydrocarbazole
SMILESC=C/C=C\C=C(/C)c1nc(-c2ccccc2)nc(-c2cccc(-n3/c(=C/C=C\C)c(=C)c4cccc(-c5cccc6c5C5C=CC=CC5N6c5ccccc5)c43)c2)n1
InChIInChI=1S/C53H43N5/c1-5-7-11-21-36(3)51-54-52(38-22-12-9-13-23-38)56-53(55-51)39-24-18-27-41(35-39)58-46(32-8-6-2)37(4)42-29-19-31-44(50(42)58)43-30-20-34-48-49(43)45-28-16-17-33-47(45)57(48)40-25-14-10-15-26-40/h5-35,45,47H,1,4H2,2-3H3/b8-6-,11-7-,36-21+,46-32+
InChIKeyAPNAAYLTJTZUBC-VNHHESHBSA-N
MW749.96 g/mol
LogP11.46
Rot. Bonds9

About 5-[(2E)-2-[(Z)-but-2-enylidene]-1-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylideneindol-7-yl]-9-phenyl-4a,9a-dihydrocarbazole

5-[(2E)-2-[(Z)-but-2-enylidene]-1-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylideneindol-7-yl]-9-phenyl-4a,9a-dihydrocarbazole (PubChem CID 144531387) has the molecular formula C53H43N5 and a molecular weight of 749.96 g/mol. Its IUPAC name is 5-[(2E)-2-[(Z)-but-2-enylidene]-1-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylideneindol-7-yl]-9-phenyl-4a,9a-dihydrocarbazole.

Molecular Properties

Compound Name5-[(2E)-2-[(Z)-but-2-enylidene]-1-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylideneindol-7-yl]-9-phenyl-4a,9a-dihydrocarbazole
PubChem CID144531387
Molecular FormulaC53H43N5
Molecular Weight749.96 g/mol
Exact Mass749.35
IUPAC Name5-[(2E)-2-[(Z)-but-2-enylidene]-1-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylideneindol-7-yl]-9-phenyl-4a,9a-dihydrocarbazole
SMILESC=C/C=C\C=C(/C)c1nc(-c2ccccc2)nc(-c2cccc(-n3/c(=C/C=C\C)c(=C)c4cccc(-c5cccc6c5C5C=CC=CC5N6c5ccccc5)c43)c2)n1
InChIInChI=1S/C53H43N5/c1-5-7-11-21-36(3)51-54-52(38-22-12-9-13-23-38)56-53(55-51)39-24-18-27-41(35-39)58-46(32-8-6-2)37(4)42-29-19-31-44(50(42)58)43-30-20-34-48-49(43)45-28-16-17-33-47(45)57(48)40-25-14-10-15-26-40/h5-35,45,47H,1,4H2,2-3H3/b8-6-,11-7-,36-21+,46-32+
InChIKeyAPNAAYLTJTZUBC-VNHHESHBSA-N
XLogP11.46
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.96
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(2E)-2-[(Z)-but-2-enylidene]-1-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylideneindol-7-yl]-9-phenyl-4a,9a-dihydrocarbazole with MolForge

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Related Compounds

5-[8-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 139342404
5-[3-carbazol-9-yl-5-[3-methyl-2-[(Z)-prop-1-enyl]-3a,7a-dihydroindol-1-yl]phenyl]-11-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
CID 129209535
9-[6-[4-[(2E,4Z)-hexa-2,4-dien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-1-yl]carbazole
CID 167223794
(2E)-2-[(Z)-but-2-enylidene]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methylidene-3-phenyl-5a,10a-dihydro-[1]benzofuro[2,3-e]indole
CID 174370587
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4a,12c-dihydroindolo[3,2-c]carbazole
CID 134271208
(2E)-2-[(Z)-but-2-enylidene]-5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylideneindole
CID 155039379
9-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 146530782
5-[1-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-phenylindolo[3,2-c]carbazole
CID 139496978
4-(4a,9a-dihydrocarbazol-9-yl)-9-[3-[4-[3-(4-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 134187059
9-(3,5-diphenylphenyl)-4-[9-(4-phenylphenyl)-4b,8a-dihydrocarbazol-4-yl]carbazole
CID 175616668
5-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4a,11b-dihydrobenzo[b]carbazole
CID 166918804
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[3-(12-phenyl-4a,12c-dihydroindolo[3,2-c]carbazol-5-yl)phenyl]indolo[3,2-c]carbazole
CID 70912427

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(Z)-but-2-enylidene]-1-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylideneindol-7-yl]-9-phenyl-4a,9a-dihydrocarbazole?
The IUPAC name of 5-[(2E)-2-[(Z)-but-2-enylidene]-1-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylideneindol-7-yl]-9-phenyl-4a,9a-dihydrocarbazole (CID 144531387) is 5-[(2E)-2-[(Z)-but-2-enylidene]-1-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylideneindol-7-yl]-9-phenyl-4a,9a-dihydrocarbazole.
What is the SMILES notation for 5-[(2E)-2-[(Z)-but-2-enylidene]-1-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylideneindol-7-yl]-9-phenyl-4a,9a-dihydrocarbazole?
The canonical SMILES for 5-[(2E)-2-[(Z)-but-2-enylidene]-1-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylideneindol-7-yl]-9-phenyl-4a,9a-dihydrocarbazole is C=C/C=C\C=C(/C)c1nc(-c2ccccc2)nc(-c2cccc(-n3/c(=C/C=C\C)c(=C)c4cccc(-c5cccc6c5C5C=CC=CC5N6c5ccccc5)c43)c2)n1.
What is the InChIKey of 5-[(2E)-2-[(Z)-but-2-enylidene]-1-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylideneindol-7-yl]-9-phenyl-4a,9a-dihydrocarbazole?
The InChIKey is APNAAYLTJTZUBC-VNHHESHBSA-N. The full InChI is InChI=1S/C53H43N5/c1-5-7-11-21-36(3)51-54-52(38-22-12-9-13-23-38)56-53(55-51)39-24-18-27-41(35-39)58-46(32-8-6-2)37(4)42-29-19-31-44(50(42)58)43-30-20-34-48-49(43)45-28-16-17-33-47(45)57(48)40-25-14-10-15-26-40/h5-35,45,47H,1,4H2,2-3H3/b8-6-,11-7-,36-21+,46-32+.
What are the key properties of 5-[(2E)-2-[(Z)-but-2-enylidene]-1-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylideneindol-7-yl]-9-phenyl-4a,9a-dihydrocarbazole?
5-[(2E)-2-[(Z)-but-2-enylidene]-1-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylideneindol-7-yl]-9-phenyl-4a,9a-dihydrocarbazole has a molecular weight of 749.96 g/mol, XLogP of 11.46, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[(Z)-but-2-enylidene]-1-[3-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylideneindol-7-yl]-9-phenyl-4a,9a-dihydrocarbazole is sourced from PubChem (CID 144531387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).