(E)-N-[1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]ethenyl]-1,3-diphenylbut-2-en-1-imine;ethane

C48H39N3 — CID 144705299

IUPAC(E)-N-[1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]ethenyl]-1,3-diphenylbut-2-en-1-imine;ethane
SMILESC=C(/N=C(\C=C(/C)c1ccccc1)c1ccccc1)c1ccc(-n2c3ccccc3c3c4c5ccccc5[nH]c4c4ccccc4c32)cc1.CC
InChIInChI=1S/C46H33N3.C2H6/c1-30(32-15-5-3-6-16-32)29-41(34-17-7-4-8-18-34)47-31(2)33-25-27-35(28-26-33)49-42-24-14-12-22-39(42)44-43-38-21-11-13-23-40(38)48-45(43)36-19-9-10-20-37(36)46(44)49;1-2/h3-29,48H,2H2,1H3;1-2H3/b30-29+,47-41+;
InChIKeyUMMWCKHGVXVSMG-UKEIMRAPSA-N
MW657.86 g/mol
LogP13.16
Rot. Bonds6

About (E)-N-[1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]ethenyl]-1,3-diphenylbut-2-en-1-imine;ethane

(E)-N-[1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]ethenyl]-1,3-diphenylbut-2-en-1-imine;ethane (PubChem CID 144705299) has the molecular formula C48H39N3 and a molecular weight of 657.86 g/mol. Its IUPAC name is (E)-N-[1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]ethenyl]-1,3-diphenylbut-2-en-1-imine;ethane.

Molecular Properties

Compound Name(E)-N-[1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]ethenyl]-1,3-diphenylbut-2-en-1-imine;ethane
PubChem CID144705299
Molecular FormulaC48H39N3
Molecular Weight657.86 g/mol
Exact Mass657.31
IUPAC Name(E)-N-[1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]ethenyl]-1,3-diphenylbut-2-en-1-imine;ethane
SMILESC=C(/N=C(\C=C(/C)c1ccccc1)c1ccccc1)c1ccc(-n2c3ccccc3c3c4c5ccccc5[nH]c4c4ccccc4c32)cc1.CC
InChIInChI=1S/C46H33N3.C2H6/c1-30(32-15-5-3-6-16-32)29-41(34-17-7-4-8-18-34)47-31(2)33-25-27-35(28-26-33)49-42-24-14-12-22-39(42)44-43-38-21-11-13-23-40(38)48-45(43)36-19-9-10-20-37(36)46(44)49;1-2/h3-29,48H,2H2,1H3;1-2H3/b30-29+,47-41+;
InChIKeyUMMWCKHGVXVSMG-UKEIMRAPSA-N
XLogP13.16
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.86
LogP ≤ 513.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-[1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]ethenyl]-1,3-diphenylbut-2-en-1-imine;ethane with MolForge

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Related Compounds

(E)-1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]-3-phenyl-N-(1-phenylethenyl)but-2-en-1-imine
CID 144705232
(E,E)-N-[1-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)-2-methylprop-1-enyl]-1,3-diphenylbut-2-en-1-imine
CID 144705216
N-[(1Z)-3-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)-4-methyl-1-phenylpenta-1,3-dienyl]-1-phenylethanimine
CID 144705238
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118672692
9-[4-(1-phenylbenzimidazol-2-yl)phenyl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118672697
(E)-N-[1-[4-(4-methylphenyl)phenyl]ethenyl]-3-(4-naphthalen-1-ylphenyl)-1-phenylbut-2-en-1-imine
CID 166864208
9-(4,6-diphenylpyrimidin-2-yl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118672662
9-dibenzofuran-4-yl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 126517821
13-[(1Z)-buta-1,3-dienyl]-14-(4-fluorophenyl)-12-methyl-9-phenyl-9,14,23-triazahexacyclo[14.7.0.02,10.03,8.011,15.017,22]tricosa-1(16),2(10),3,5,7,11(15),12,17,19,21-decaene
CID 156570977
21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 126517745
diphenyl-(9-phenylcarbazol-3-yl)-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]silane;molecular hydrogen;5-phenyl-12H-indolo[3,2-c]carbazole
CID 158679994
(E,E)-N-[1-[10-(9H-carbazol-3-yl)-7,7-dimethylindeno[2,1-b]carbazol-5-yl]ethenyl]-1,3-diphenylbut-2-en-1-imine
CID 144730553

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]ethenyl]-1,3-diphenylbut-2-en-1-imine;ethane?
The IUPAC name of (E)-N-[1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]ethenyl]-1,3-diphenylbut-2-en-1-imine;ethane (CID 144705299) is (E)-N-[1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]ethenyl]-1,3-diphenylbut-2-en-1-imine;ethane.
What is the SMILES notation for (E)-N-[1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]ethenyl]-1,3-diphenylbut-2-en-1-imine;ethane?
The canonical SMILES for (E)-N-[1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]ethenyl]-1,3-diphenylbut-2-en-1-imine;ethane is C=C(/N=C(\C=C(/C)c1ccccc1)c1ccccc1)c1ccc(-n2c3ccccc3c3c4c5ccccc5[nH]c4c4ccccc4c32)cc1.CC.
What is the InChIKey of (E)-N-[1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]ethenyl]-1,3-diphenylbut-2-en-1-imine;ethane?
The InChIKey is UMMWCKHGVXVSMG-UKEIMRAPSA-N. The full InChI is InChI=1S/C46H33N3.C2H6/c1-30(32-15-5-3-6-16-32)29-41(34-17-7-4-8-18-34)47-31(2)33-25-27-35(28-26-33)49-42-24-14-12-22-39(42)44-43-38-21-11-13-23-40(38)48-45(43)36-19-9-10-20-37(36)46(44)49;1-2/h3-29,48H,2H2,1H3;1-2H3/b30-29+,47-41+;.
What are the key properties of (E)-N-[1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]ethenyl]-1,3-diphenylbut-2-en-1-imine;ethane?
(E)-N-[1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]ethenyl]-1,3-diphenylbut-2-en-1-imine;ethane has a molecular weight of 657.86 g/mol, XLogP of 13.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[4-(9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaen-9-yl)phenyl]ethenyl]-1,3-diphenylbut-2-en-1-imine;ethane is sourced from PubChem (CID 144705299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).