ethane;2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran;1-methyl-4-phenylbenzene

C55H55BO — CID 145357913

IUPACethane;2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran;1-methyl-4-phenylbenzene
SMILESC=C/C=C\C(C(=C)CC(/C=C\CC)c1ccc2c(c1)B(c1ccc3oc4ccccc4c3c1)c1ccccc1-2)=C(C)C.CC.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H37BO.C13H12.C2H6/c1-6-8-14-29(24-28(5)32(27(3)4)15-9-7-2)30-20-22-34-33-16-10-12-18-37(33)41(38(34)25-30)31-21-23-40-36(26-31)35-17-11-13-19-39(35)42-40;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-2/h7-23,25-26,29H,2,5-6,24H2,1,3-4H3;2-10H,1H3;1-2H3/b14-8-,15-9-;;
InChIKeyAMEFKOSLLGJWDA-HQIQWLCFSA-N
MW742.86 g/mol
LogP13.85
Rot. Bonds10

About ethane;2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran;1-methyl-4-phenylbenzene

ethane;2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran;1-methyl-4-phenylbenzene (PubChem CID 145357913) has the molecular formula C55H55BO and a molecular weight of 742.86 g/mol. Its IUPAC name is ethane;2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran;1-methyl-4-phenylbenzene.

Molecular Properties

Compound Nameethane;2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran;1-methyl-4-phenylbenzene
PubChem CID145357913
Molecular FormulaC55H55BO
Molecular Weight742.86 g/mol
Exact Mass742.43
IUPAC Nameethane;2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran;1-methyl-4-phenylbenzene
SMILESC=C/C=C\C(C(=C)CC(/C=C\CC)c1ccc2c(c1)B(c1ccc3oc4ccccc4c3c1)c1ccccc1-2)=C(C)C.CC.Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C40H37BO.C13H12.C2H6/c1-6-8-14-29(24-28(5)32(27(3)4)15-9-7-2)30-20-22-34-33-16-10-12-18-37(33)41(38(34)25-30)31-21-23-40-36(26-31)35-17-11-13-19-39(35)42-40;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-2/h7-23,25-26,29H,2,5-6,24H2,1,3-4H3;2-10H,1H3;1-2H3/b14-8-,15-9-;;
InChIKeyAMEFKOSLLGJWDA-HQIQWLCFSA-N
XLogP13.85
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.86
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran
CID 145357914
N-[(1E,3Z)-2-bromo-4-dibenzofuran-2-ylbuta-1,3-dienyl]-4-phenylaniline;ethane;(3Z)-penta-1,3-diene
CID 144990297
10-dibenzofuran-2-yl-5-hexa-2,4-dien-2-ylbenzo[b][1,4]benzazaborinine
CID 123996187
2-[7-[bis[4-(4-phenylphenyl)phenyl]methyl]-9,9-dimethylfluoren-2-yl]dibenzofuran
CID 59136953
2-[4-[(4-dibenzofuran-2-ylphenyl)-[4-(4-phenylphenyl)phenyl]methyl]phenyl]dibenzofuran
CID 59136885
2-(2-methyl-9,9'-spirobi[fluorene]-2'-yl)dibenzofuran
CID 146397383
ethane;2-(3-methylphenyl)-8-phenyldibenzofuran
CID 143904784
2-phenyl-8-(4-propan-2-ylphenyl)dibenzofuran
CID 67964002
dibenzofuran;1,3-diphenylbenzene;bis(1,4-diphenylbenzene);ethane;2-methyl-1,3-diphenylbenzene;naphthalene;toluene
CID 161262359
2-[9,9-dimethyl-7-[(4-naphthalen-1-ylphenyl)-[4-(3-phenylphenyl)phenyl]methyl]fluoren-2-yl]dibenzofuran
CID 59136781
N-(4-dibenzofuran-2-ylphenyl)-N-[4-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]phenyl]-4-phenanthren-2-ylaniline;ethane;ethene;(3Z)-hexa-1,3,5-trien-2-ol;prop-1-ene
CID 145242742
N-[4-[5-[(3Z)-hexa-1,3,5-trien-2-yl]cyclohexa-1,5-dien-1-yl]phenyl]-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 145067471

Frequently Asked Questions

What is the IUPAC name of ethane;2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran;1-methyl-4-phenylbenzene?
The IUPAC name of ethane;2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran;1-methyl-4-phenylbenzene (CID 145357913) is ethane;2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran;1-methyl-4-phenylbenzene.
What is the SMILES notation for ethane;2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran;1-methyl-4-phenylbenzene?
The canonical SMILES for ethane;2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran;1-methyl-4-phenylbenzene is C=C/C=C\C(C(=C)CC(/C=C\CC)c1ccc2c(c1)B(c1ccc3oc4ccccc4c3c1)c1ccccc1-2)=C(C)C.CC.Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethane;2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran;1-methyl-4-phenylbenzene?
The InChIKey is AMEFKOSLLGJWDA-HQIQWLCFSA-N. The full InChI is InChI=1S/C40H37BO.C13H12.C2H6/c1-6-8-14-29(24-28(5)32(27(3)4)15-9-7-2)30-20-22-34-33-16-10-12-18-37(33)41(38(34)25-30)31-21-23-40-36(26-31)35-17-11-13-19-39(35)42-40;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-2/h7-23,25-26,29H,2,5-6,24H2,1,3-4H3;2-10H,1H3;1-2H3/b14-8-,15-9-;;.
What are the key properties of ethane;2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran;1-methyl-4-phenylbenzene?
ethane;2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran;1-methyl-4-phenylbenzene has a molecular weight of 742.86 g/mol, XLogP of 13.85, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran;1-methyl-4-phenylbenzene is sourced from PubChem (CID 145357913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).