N-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]methyl]-1-[8-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methanimine

C58H42N2O3 — CID 156643230

IUPACN-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]methyl]-1-[8-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methanimine
SMILESC=C/C=C\c1oc2c(-c3ccc(C/N=C/c4cccc5oc6ccc(-c7cccc8oc9ccc(-n%10c(/C=C\C)c(C=C)c%11ccccc%11%10)cc9c78)cc6c45)cc3)cccc2c1C
InChIInChI=1S/C58H42N2O3/c1-5-8-21-51-36(4)43-17-12-19-45(58(43)63-51)38-26-24-37(25-27-38)34-59-35-40-15-11-22-54-56(40)47-32-39(28-30-52(47)61-54)44-18-13-23-55-57(44)48-33-41(29-31-53(48)62-55)60-49(14-6-2)42(7-3)46-16-9-10-20-50(46)60/h5-33,35H,1,3,34H2,2,4H3/b14-6-,21-8-,59-35+
InChIKeyYEYMUYUCENBMLR-IOGKUHHTSA-N
MW814.98 g/mol
LogP16.31
Rot. Bonds10

About N-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]methyl]-1-[8-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methanimine

N-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]methyl]-1-[8-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methanimine (PubChem CID 156643230) has the molecular formula C58H42N2O3 and a molecular weight of 814.98 g/mol. Its IUPAC name is N-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]methyl]-1-[8-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methanimine.

Molecular Properties

Compound NameN-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]methyl]-1-[8-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methanimine
PubChem CID156643230
Molecular FormulaC58H42N2O3
Molecular Weight814.98 g/mol
Exact Mass814.32
IUPAC NameN-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]methyl]-1-[8-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methanimine
SMILESC=C/C=C\c1oc2c(-c3ccc(C/N=C/c4cccc5oc6ccc(-c7cccc8oc9ccc(-n%10c(/C=C\C)c(C=C)c%11ccccc%11%10)cc9c78)cc6c45)cc3)cccc2c1C
InChIInChI=1S/C58H42N2O3/c1-5-8-21-51-36(4)43-17-12-19-45(58(43)63-51)38-26-24-37(25-27-38)34-59-35-40-15-11-22-54-56(40)47-32-39(28-30-52(47)61-54)44-18-13-23-55-57(44)48-33-41(29-31-53(48)62-55)60-49(14-6-2)42(7-3)46-16-9-10-20-50(46)60/h5-33,35H,1,3,34H2,2,4H3/b14-6-,21-8-,59-35+
InChIKeyYEYMUYUCENBMLR-IOGKUHHTSA-N
XLogP16.31
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.98
LogP ≤ 516.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]methyl]-1-[8-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methanimine with MolForge

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Related Compounds

2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole
CID 145283704
N-[[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methylideneamino]-(3-phenylphenyl)methylidene]-3-phenylbenzenecarboximidamide
CID 156642941
9-[4-[3-(4-carbazol-9-ylphenyl)-5-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole
CID 174303299
1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole
CID 144649944
9-phenyl-14-[9-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134515861
3-(9-phenylcarbazol-3-yl)-9-[9-(4-phenylphenyl)dibenzofuran-2-yl]carbazole
CID 177077416
1-[4-[4-[(4E,6Z)-6-(4-dibenzofuran-2-ylphenyl)nona-4,6-dien-4-yl]phenyl]phenyl]-3-ethenyl-2-[(Z)-prop-1-enyl]indole;prop-1-en-2-ylbenzene
CID 144649943
3-dibenzofuran-4-yl-9-[4-[8-(3-dibenzofuran-4-ylcarbazol-9-yl)dibenzofuran-2-yl]phenyl]carbazole
CID 121449462
5-[2,3-bis(ethenyl)-1-benzofuran-5-yl]-9-dibenzothiophen-2-yl-9-azahexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3(8),4,6,11,13,15,17,19,21-undecaene;(3Z)-penta-1,3-diene
CID 142293090
10-(8-carbazol-9-yldibenzofuran-1-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134516179
9-phenyl-3-(9-phenylcarbazol-2-yl)-6-[9-(9-triphenylen-2-ylcarbazol-3-yl)dibenzofuran-2-yl]carbazole
CID 147321695
9-(9-dibenzothiophen-3-yldibenzofuran-2-yl)carbazole
CID 170276632

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]methyl]-1-[8-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methanimine?
The IUPAC name of N-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]methyl]-1-[8-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methanimine (CID 156643230) is N-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]methyl]-1-[8-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methanimine.
What is the SMILES notation for N-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]methyl]-1-[8-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methanimine?
The canonical SMILES for N-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]methyl]-1-[8-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methanimine is C=C/C=C\c1oc2c(-c3ccc(C/N=C/c4cccc5oc6ccc(-c7cccc8oc9ccc(-n%10c(/C=C\C)c(C=C)c%11ccccc%11%10)cc9c78)cc6c45)cc3)cccc2c1C.
What is the InChIKey of N-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]methyl]-1-[8-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methanimine?
The InChIKey is YEYMUYUCENBMLR-IOGKUHHTSA-N. The full InChI is InChI=1S/C58H42N2O3/c1-5-8-21-51-36(4)43-17-12-19-45(58(43)63-51)38-26-24-37(25-27-38)34-59-35-40-15-11-22-54-56(40)47-32-39(28-30-52(47)61-54)44-18-13-23-55-57(44)48-33-41(29-31-53(48)62-55)60-49(14-6-2)42(7-3)46-16-9-10-20-50(46)60/h5-33,35H,1,3,34H2,2,4H3/b14-6-,21-8-,59-35+.
What are the key properties of N-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]methyl]-1-[8-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methanimine?
N-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]methyl]-1-[8-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methanimine has a molecular weight of 814.98 g/mol, XLogP of 16.31, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]methyl]-1-[8-[8-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methanimine is sourced from PubChem (CID 156643230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).