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

C40H37BO — CID 145357914

IUPAC2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran
SMILESC=C/C=C\C(C(=C)CC(/C=C\CC)c1ccc2c(c1)B(c1ccc3oc4ccccc4c3c1)c1ccccc1-2)=C(C)C
InChIInChI=1S/C40H37BO/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/h7-23,25-26,29H,2,5-6,24H2,1,3-4H3/b14-8-,15-9-
InChIKeyNFIIPIFDVCDLNI-SFGFDRCGSA-N
MW544.55 g/mol
LogP9.16
Rot. Bonds9

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

2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran (PubChem CID 145357914) has the molecular formula C40H37BO and a molecular weight of 544.55 g/mol. Its IUPAC name is 2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran.

Molecular Properties

Compound Name2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran
PubChem CID145357914
Molecular FormulaC40H37BO
Molecular Weight544.55 g/mol
Exact Mass544.29
IUPAC Name2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran
SMILESC=C/C=C\C(C(=C)CC(/C=C\CC)c1ccc2c(c1)B(c1ccc3oc4ccccc4c3c1)c1ccccc1-2)=C(C)C
InChIInChI=1S/C40H37BO/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/h7-23,25-26,29H,2,5-6,24H2,1,3-4H3/b14-8-,15-9-
InChIKeyNFIIPIFDVCDLNI-SFGFDRCGSA-N
XLogP9.16
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 59.16
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

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
10-dibenzofuran-2-yl-5-hexa-2,4-dien-2-ylbenzo[b][1,4]benzazaborinine
CID 123996187
1-dibenzofuran-2-ylprop-2-en-1-ol
CID 171366955
2-(5,7-dimethylocta-1,3,5-trien-2-yl)dibenzofuran
CID 91059261
1-dibenzofuran-2-ylhexan-1-ol
CID 63426377
1-dibenzofuran-2-ylheptan-1-ol
CID 114753371
2-prop-1-en-2-yldibenzofuran
CID 142504770
(1S)-1-dibenzofuran-2-ylethanol
CID 82758937
N-(1-dibenzofuran-2-ylethyl)hydroxylamine
CID 14234879
3-N-dibenzofuran-2-yl-1-N-[(3Z)-hexa-1,3,5-trien-2-yl]-3-N-phenylbenzene-1,3-diamine
CID 145448341
1-dibenzofuran-2-yl-3-methylbutan-1-amine
CID 43100935
2-(7-dibenzofuran-2-yl-9,9-diethylfluoren-2-yl)dibenzofuran
CID 90394195

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran?
The IUPAC name of 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) is 2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran.
What is the SMILES notation for 2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran?
The canonical SMILES for 2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran is C=C/C=C\C(C(=C)CC(/C=C\CC)c1ccc2c(c1)B(c1ccc3oc4ccccc4c3c1)c1ccccc1-2)=C(C)C.
What is the InChIKey of 2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran?
The InChIKey is NFIIPIFDVCDLNI-SFGFDRCGSA-N. The full InChI is InChI=1S/C40H37BO/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/h7-23,25-26,29H,2,5-6,24H2,1,3-4H3/b14-8-,15-9-.
What are the key properties of 2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran?
2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran has a molecular weight of 544.55 g/mol, XLogP of 9.16, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3Z,9Z)-7-methylidene-8-propan-2-ylidenedodeca-3,9,11-trien-5-yl]benzo[b][1]benzoborol-5-yl]dibenzofuran is sourced from PubChem (CID 145357914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).