2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine

C47H56BN3O2 — CID 163792925

IUPAC2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine
SMILESCC1(C)OB(C2=CC(C3C=C(C4=CC5CCC=CC5C5=C4CCC=C5)C=CC3)CC(c3nc(C4=CCCC=C4)nc(C4CCCCC4)n3)=C2)OC1(C)C
InChIInChI=1S/C47H56BN3O2/c1-46(2)47(3,4)53-48(52-46)38-28-36(33-21-15-22-34(26-33)42-30-35-20-11-12-23-39(35)40-24-13-14-25-41(40)42)27-37(29-38)45-50-43(31-16-7-5-8-17-31)49-44(51-45)32-18-9-6-10-19-32/h7,12-13,15-17,22-24,26,28-30,32-33,35-36,39H,5-6,8-11,14,18-21,25,27H2,1-4H3
InChIKeyMYJGQXFXKRSAPQ-UHFFFAOYSA-N
MW705.80 g/mol
LogP11.29
Rot. Bonds6

About 2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine

2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine (PubChem CID 163792925) has the molecular formula C47H56BN3O2 and a molecular weight of 705.80 g/mol. Its IUPAC name is 2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine
PubChem CID163792925
Molecular FormulaC47H56BN3O2
Molecular Weight705.80 g/mol
Exact Mass705.45
IUPAC Name2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine
SMILESCC1(C)OB(C2=CC(C3C=C(C4=CC5CCC=CC5C5=C4CCC=C5)C=CC3)CC(c3nc(C4=CCCC=C4)nc(C4CCCCC4)n3)=C2)OC1(C)C
InChIInChI=1S/C47H56BN3O2/c1-46(2)47(3,4)53-48(52-46)38-28-36(33-21-15-22-34(26-33)42-30-35-20-11-12-23-39(35)40-24-13-14-25-41(40)42)27-37(29-38)45-50-43(31-16-7-5-8-17-31)49-44(51-45)32-18-9-6-10-19-32/h7,12-13,15-17,22-24,26,28-30,32-33,35-36,39H,5-6,8-11,14,18-21,25,27H2,1-4H3
InChIKeyMYJGQXFXKRSAPQ-UHFFFAOYSA-N
XLogP11.29
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.80
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine with MolForge

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-4-(3-phenylcyclohexa-2,4-dien-1-yl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 174012751
6-cycloheptyl-2-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-ol
CID 144627891
(2-cyclohexa-1,5-dien-1-yl-4-methylquinazolin-7-yl)-piperidin-1-ylmethanone
CID 178088559
2-cyclohex-2-en-1-yl-4-cyclohexyl-6-spiro[1,2,3,4,4a,4b,7,8,8a,9a-decahydrofluorene-9,9'-4a,5,6,7,8,8a,9a,10a-octahydroxanthene]-2'-yl-1,3,5-triazine
CID 139476540
6-(3,4,5a,9a-tetrahydrodibenzofuran-4-yl)-9-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-1,2,4a,4b,8a,9a-hexahydrocarbazole
CID 134390460
3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine
CID 67951716
11-[2-cyclohexa-1,5-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-4-[4-[(3R)-3-cyclohexa-2,4-dien-1-yl-5-phenylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazin-2-yl]cyclohexa-1,3-dien-1-yl]-[1]benzofuro[3,2-b]carbazole
CID 153304450
2-cyclohexa-1,5-dien-1-yl-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 172612946
9-(3-cyclohexa-1,5-dien-1-ylcyclohexa-2,4-dien-1-yl)-2-[9-[4-(5-cyclohexa-2,4-dien-1-yl-3-phenylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,5,6,7,8,9a-octahydrocarbazol-2-yl]-1,2,4b,5,6,8a-hexahydrocarbazole
CID 167154564
(1R)-8-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-ene
CID 142485728
9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-yl]-6-[9-[4-(3-cyclohexa-1,5-dien-1-yl-5-cyclohexylphenyl)cyclohexa-2,4-dien-1-yl]-1,4,4a,4b,5,6,8a,9a-octahydrocarbazol-3-yl]-3,4-dihydrocarbazole
CID 138625861
2-[2-[2-[(4aR,12aS)-4a,7,8,8b,12a,12b-hexahydrotriphenylen-2-yl]phenyl]phenyl]-4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazine
CID 170381922

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine?
The IUPAC name of 2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine (CID 163792925) is 2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine.
What is the SMILES notation for 2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine?
The canonical SMILES for 2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine is CC1(C)OB(C2=CC(C3C=C(C4=CC5CCC=CC5C5=C4CCC=C5)C=CC3)CC(c3nc(C4=CCCC=C4)nc(C4CCCCC4)n3)=C2)OC1(C)C.
What is the InChIKey of 2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine?
The InChIKey is MYJGQXFXKRSAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56BN3O2/c1-46(2)47(3,4)53-48(52-46)38-28-36(33-21-15-22-34(26-33)42-30-35-20-11-12-23-39(35)40-24-13-14-25-41(40)42)27-37(29-38)45-50-43(31-16-7-5-8-17-31)49-44(51-45)32-18-9-6-10-19-32/h7,12-13,15-17,22-24,26,28-30,32-33,35-36,39H,5-6,8-11,14,18-21,25,27H2,1-4H3.
What are the key properties of 2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine?
2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine has a molecular weight of 705.80 g/mol, XLogP of 11.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(1,2,4a,7,8,10a-hexahydrophenanthren-9-yl)cyclohexa-2,4-dien-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-4-cyclohexa-1,5-dien-1-yl-6-cyclohexyl-1,3,5-triazine is sourced from PubChem (CID 163792925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).