2-(2-bicyclo[2.2.1]hept-5-enyl)-4-cyclohexa-1,3-dien-1-yl-6-[3-[2-[3-[3-[6-(cyclohexen-1-yl)-1-methyl-4-phenyl-2H-1,3,5-triazin-2-yl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]-1,3,5-triazine

C56H56N6 — CID 137468870

IUPAC2-(2-bicyclo[2.2.1]hept-5-enyl)-4-cyclohexa-1,3-dien-1-yl-6-[3-[2-[3-[3-[6-(cyclohexen-1-yl)-1-methyl-4-phenyl-2H-1,3,5-triazin-2-yl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]-1,3,5-triazine
SMILESCN1C(C2=CCCCC2)=NC(c2ccccc2)=NC1c1cccc(-c2cccc(C3=CC=CCC3C3=CC(c4nc(C5=CC=CCC5)nc(C5CC6C=CC5C6)n4)CCC3)c2)c1
InChIInChI=1S/C56H56N6/c1-62-55(40-20-9-4-10-21-40)60-52(39-18-7-3-8-19-39)61-56(62)47-27-14-23-42(35-47)41-22-13-24-43(34-41)48-28-11-12-29-49(48)44-25-15-26-46(36-44)53-57-51(38-16-5-2-6-17-38)58-54(59-53)50-33-37-30-31-45(50)32-37/h2-3,5,7-8,11-14,16,18-20,22-24,27-28,30-31,34-37,45-46,49-50,56H,4,6,9-10,15,17,21,25-26,29,32-33H2,1H3
InChIKeyPNTHKVBBPVMFSV-UHFFFAOYSA-N
MW813.11 g/mol
LogP13.09
Rot. Bonds9

About 2-(2-bicyclo[2.2.1]hept-5-enyl)-4-cyclohexa-1,3-dien-1-yl-6-[3-[2-[3-[3-[6-(cyclohexen-1-yl)-1-methyl-4-phenyl-2H-1,3,5-triazin-2-yl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]-1,3,5-triazine

2-(2-bicyclo[2.2.1]hept-5-enyl)-4-cyclohexa-1,3-dien-1-yl-6-[3-[2-[3-[3-[6-(cyclohexen-1-yl)-1-methyl-4-phenyl-2H-1,3,5-triazin-2-yl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]-1,3,5-triazine (PubChem CID 137468870) has the molecular formula C56H56N6 and a molecular weight of 813.11 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]hept-5-enyl)-4-cyclohexa-1,3-dien-1-yl-6-[3-[2-[3-[3-[6-(cyclohexen-1-yl)-1-methyl-4-phenyl-2H-1,3,5-triazin-2-yl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]hept-5-enyl)-4-cyclohexa-1,3-dien-1-yl-6-[3-[2-[3-[3-[6-(cyclohexen-1-yl)-1-methyl-4-phenyl-2H-1,3,5-triazin-2-yl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]-1,3,5-triazine
PubChem CID137468870
Molecular FormulaC56H56N6
Molecular Weight813.11 g/mol
Exact Mass812.46
IUPAC Name2-(2-bicyclo[2.2.1]hept-5-enyl)-4-cyclohexa-1,3-dien-1-yl-6-[3-[2-[3-[3-[6-(cyclohexen-1-yl)-1-methyl-4-phenyl-2H-1,3,5-triazin-2-yl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]-1,3,5-triazine
SMILESCN1C(C2=CCCCC2)=NC(c2ccccc2)=NC1c1cccc(-c2cccc(C3=CC=CCC3C3=CC(c4nc(C5=CC=CCC5)nc(C5CC6C=CC5C6)n4)CCC3)c2)c1
InChIInChI=1S/C56H56N6/c1-62-55(40-20-9-4-10-21-40)60-52(39-18-7-3-8-19-39)61-56(62)47-27-14-23-42(35-47)41-22-13-24-43(34-41)48-28-11-12-29-49(48)44-25-15-26-46(36-44)53-57-51(38-16-5-2-6-17-38)58-54(59-53)50-33-37-30-31-45(50)32-37/h2-3,5,7-8,11-14,16,18-20,22-24,27-28,30-31,34-37,45-46,49-50,56H,4,6,9-10,15,17,21,25-26,29,32-33H2,1H3
InChIKeyPNTHKVBBPVMFSV-UHFFFAOYSA-N
XLogP13.09
TPSA66.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.11
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-bicyclo[2.2.1]hept-5-enyl)-4-cyclohexa-1,3-dien-1-yl-6-[3-[2-[3-[3-[6-(cyclohexen-1-yl)-1-methyl-4-phenyl-2H-1,3,5-triazin-2-yl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]-1,3,5-triazine with MolForge

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Related Compounds

4,6-bis(2-cyclohexa-1,3-dien-1-ylphenyl)-2-[5-[3-[3-[3-[6-[6-(cyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-2-(2-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]phenyl]phenyl]phenyl]cyclohex-2-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163481541
2-cyclohexa-1,3-dien-1-yl-4-[4-[7-[4-(1,2-diphenyl-2H-1,3-diazet-4-yl)phenyl]naphthalen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 174312386
2-[4-[7-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)phenyl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 139551278
2-[9,9-dimethyl-7-[3-(2-phenylcyclohexa-2,4-dien-1-yl)phenyl]fluoren-2-yl]-7-(9,9-dimethyl-7-phenylfluoren-2-yl)-9,9-dimethylfluorene
CID 143207701
2-cyclohexa-1,3-dien-1-yl-4-[3-[3-[3-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-yl-2,4-diphenylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
CID 166891285
10-methyl-9,22-diphenyl-8,10,22,30-tetrazahexacyclo[21.3.1.12,6.17,11.112,16.117,21]hentriaconta-1(27),2(31),3,5,7(30),8,12,14,16(29),17(28),18,20,23,25-tetradecaene
CID 138601064
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
4-[6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1-methyl-2-(3-phenylphenyl)-2H-1,3,5-triazin-4-yl]benzonitrile
CID 163672224
4-[4-(4,6-dimethylpyrimidin-2-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-1-methyl-2-phenyl-2H-1,3,5-triazine
CID 130180907
2-cyclohexa-1,3-dien-1-yl-4-(3,5-dinaphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 129171468
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
10'-[3-(4-cyclohexa-1,3-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[1,2,4b,8a-tetrahydrofluorene-9,13'-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,18-octaene]
CID 137383558

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)-4-cyclohexa-1,3-dien-1-yl-6-[3-[2-[3-[3-[6-(cyclohexen-1-yl)-1-methyl-4-phenyl-2H-1,3,5-triazin-2-yl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]-1,3,5-triazine?
The IUPAC name of 2-(2-bicyclo[2.2.1]hept-5-enyl)-4-cyclohexa-1,3-dien-1-yl-6-[3-[2-[3-[3-[6-(cyclohexen-1-yl)-1-methyl-4-phenyl-2H-1,3,5-triazin-2-yl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]-1,3,5-triazine (CID 137468870) is 2-(2-bicyclo[2.2.1]hept-5-enyl)-4-cyclohexa-1,3-dien-1-yl-6-[3-[2-[3-[3-[6-(cyclohexen-1-yl)-1-methyl-4-phenyl-2H-1,3,5-triazin-2-yl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]-1,3,5-triazine.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]hept-5-enyl)-4-cyclohexa-1,3-dien-1-yl-6-[3-[2-[3-[3-[6-(cyclohexen-1-yl)-1-methyl-4-phenyl-2H-1,3,5-triazin-2-yl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]-1,3,5-triazine?
The canonical SMILES for 2-(2-bicyclo[2.2.1]hept-5-enyl)-4-cyclohexa-1,3-dien-1-yl-6-[3-[2-[3-[3-[6-(cyclohexen-1-yl)-1-methyl-4-phenyl-2H-1,3,5-triazin-2-yl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]-1,3,5-triazine is CN1C(C2=CCCCC2)=NC(c2ccccc2)=NC1c1cccc(-c2cccc(C3=CC=CCC3C3=CC(c4nc(C5=CC=CCC5)nc(C5CC6C=CC5C6)n4)CCC3)c2)c1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]hept-5-enyl)-4-cyclohexa-1,3-dien-1-yl-6-[3-[2-[3-[3-[6-(cyclohexen-1-yl)-1-methyl-4-phenyl-2H-1,3,5-triazin-2-yl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]-1,3,5-triazine?
The InChIKey is PNTHKVBBPVMFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56N6/c1-62-55(40-20-9-4-10-21-40)60-52(39-18-7-3-8-19-39)61-56(62)47-27-14-23-42(35-47)41-22-13-24-43(34-41)48-28-11-12-29-49(48)44-25-15-26-46(36-44)53-57-51(38-16-5-2-6-17-38)58-54(59-53)50-33-37-30-31-45(50)32-37/h2-3,5,7-8,11-14,16,18-20,22-24,27-28,30-31,34-37,45-46,49-50,56H,4,6,9-10,15,17,21,25-26,29,32-33H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.1]hept-5-enyl)-4-cyclohexa-1,3-dien-1-yl-6-[3-[2-[3-[3-[6-(cyclohexen-1-yl)-1-methyl-4-phenyl-2H-1,3,5-triazin-2-yl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]-1,3,5-triazine?
2-(2-bicyclo[2.2.1]hept-5-enyl)-4-cyclohexa-1,3-dien-1-yl-6-[3-[2-[3-[3-[6-(cyclohexen-1-yl)-1-methyl-4-phenyl-2H-1,3,5-triazin-2-yl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]-1,3,5-triazine has a molecular weight of 813.11 g/mol, XLogP of 13.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]hept-5-enyl)-4-cyclohexa-1,3-dien-1-yl-6-[3-[2-[3-[3-[6-(cyclohexen-1-yl)-1-methyl-4-phenyl-2H-1,3,5-triazin-2-yl]phenyl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohex-2-en-1-yl]-1,3,5-triazine is sourced from PubChem (CID 137468870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).