ethene;5-[4-[2,3,6,7-tetramethyl-10-(4-methylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzoborole

C45H43B — CID 143282990

IUPACethene;5-[4-[2,3,6,7-tetramethyl-10-(4-methylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzoborole
SMILESC=C.Cc1cc2c(C3=CCC(C)C=C3)c3cc(C)c(C)cc3c(C3=CCC(B4c5ccccc5-c5ccccc54)C=C3)c2cc1C
InChIInChI=1S/C43H39B.C2H4/c1-26-14-16-31(17-15-26)42-36-22-27(2)29(4)24-38(36)43(39-25-30(5)28(3)23-37(39)42)32-18-20-33(21-19-32)44-40-12-8-6-10-34(40)35-11-7-9-13-41(35)44;1-2/h6-14,16-20,22-26,33H,15,21H2,1-5H3;1-2H2
InChIKeyOQVBXAAWEOWOEU-UHFFFAOYSA-N
MW594.65 g/mol
LogP11.01
Rot. Bonds3

About ethene;5-[4-[2,3,6,7-tetramethyl-10-(4-methylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzoborole

ethene;5-[4-[2,3,6,7-tetramethyl-10-(4-methylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzoborole (PubChem CID 143282990) has the molecular formula C45H43B and a molecular weight of 594.65 g/mol. Its IUPAC name is ethene;5-[4-[2,3,6,7-tetramethyl-10-(4-methylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzoborole.

Molecular Properties

Compound Nameethene;5-[4-[2,3,6,7-tetramethyl-10-(4-methylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzoborole
PubChem CID143282990
Molecular FormulaC45H43B
Molecular Weight594.65 g/mol
Exact Mass594.35
IUPAC Nameethene;5-[4-[2,3,6,7-tetramethyl-10-(4-methylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzoborole
SMILESC=C.Cc1cc2c(C3=CCC(C)C=C3)c3cc(C)c(C)cc3c(C3=CCC(B4c5ccccc5-c5ccccc54)C=C3)c2cc1C
InChIInChI=1S/C43H39B.C2H4/c1-26-14-16-31(17-15-26)42-36-22-27(2)29(4)24-38(36)43(39-25-30(5)28(3)23-37(39)42)32-18-20-33(21-19-32)44-40-12-8-6-10-34(40)35-11-7-9-13-41(35)44;1-2/h6-14,16-20,22-26,33H,15,21H2,1-5H3;1-2H2
InChIKeyOQVBXAAWEOWOEU-UHFFFAOYSA-N
XLogP11.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.65
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethene;5-[4-[2,3,6,7-tetramethyl-10-(4-methylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzoborole with MolForge

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Related Compounds

1-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)benzene
CID 142604826
2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine
CID 142519305
2-(4-methylcyclohexa-1,5-dien-1-yl)-9,10-dinaphthalen-2-ylanthracene
CID 143250486
2-methyl-4-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenylpyrimidine
CID 138509773
2-(4-methylcyclohexa-1,5-dien-1-yl)-4-(4-phenylnaphthalen-1-yl)-6-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 167008360
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-[4-(4-methylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 144854487
3-[2-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-6-[3-[2-[2-[3-[6-(2-phenylphenyl)pyridazin-3-yl]phenyl]phenyl]phenyl]phenyl]pyridazine
CID 170241522
2-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline
CID 134219894
2-(4-methylcyclohexa-1,5-dien-1-yl)-9H-carbazole
CID 167223460
[3-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]methanamine
CID 143064317
N-methyl-2-(4-methylcyclohexa-1,5-dien-1-yl)-N-[(3Z)-penta-1,3-dien-2-yl]aniline
CID 166829377
2-[2-[4-(4-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
CID 135247367

Frequently Asked Questions

What is the IUPAC name of ethene;5-[4-[2,3,6,7-tetramethyl-10-(4-methylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzoborole?
The IUPAC name of ethene;5-[4-[2,3,6,7-tetramethyl-10-(4-methylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzoborole (CID 143282990) is ethene;5-[4-[2,3,6,7-tetramethyl-10-(4-methylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzoborole.
What is the SMILES notation for ethene;5-[4-[2,3,6,7-tetramethyl-10-(4-methylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzoborole?
The canonical SMILES for ethene;5-[4-[2,3,6,7-tetramethyl-10-(4-methylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzoborole is C=C.Cc1cc2c(C3=CCC(C)C=C3)c3cc(C)c(C)cc3c(C3=CCC(B4c5ccccc5-c5ccccc54)C=C3)c2cc1C.
What is the InChIKey of ethene;5-[4-[2,3,6,7-tetramethyl-10-(4-methylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzoborole?
The InChIKey is OQVBXAAWEOWOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39B.C2H4/c1-26-14-16-31(17-15-26)42-36-22-27(2)29(4)24-38(36)43(39-25-30(5)28(3)23-37(39)42)32-18-20-33(21-19-32)44-40-12-8-6-10-34(40)35-11-7-9-13-41(35)44;1-2/h6-14,16-20,22-26,33H,15,21H2,1-5H3;1-2H2.
What are the key properties of ethene;5-[4-[2,3,6,7-tetramethyl-10-(4-methylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzoborole?
ethene;5-[4-[2,3,6,7-tetramethyl-10-(4-methylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzoborole has a molecular weight of 594.65 g/mol, XLogP of 11.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;5-[4-[2,3,6,7-tetramethyl-10-(4-methylcyclohexa-1,5-dien-1-yl)anthracen-9-yl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzoborole is sourced from PubChem (CID 143282990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).