(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

C46H33N3 — CID 144705232

IUPAC(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
SMILESC=C(/N=C(\C=C(/C)c1ccccc1)c1ccc(-n2c3ccccc3c3c4c5ccccc5[nH]c4c4ccccc4c32)cc1)c1ccccc1
InChIInChI=1S/C46H33N3/c1-30(32-15-5-3-6-16-32)29-41(47-31(2)33-17-7-4-8-18-33)34-25-27-35(28-26-34)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/h3-29,48H,2H2,1H3/b30-29+,47-41+
InChIKeyYPCVPTLKWWKTEE-STDVAMNGSA-N
MW627.79 g/mol
LogP12.13
Rot. Bonds6

About (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

(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 (PubChem CID 144705232) has the molecular formula C46H33N3 and a molecular weight of 627.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144705232
Molecular FormulaC46H33N3
Molecular Weight627.79 g/mol
Exact Mass627.27
IUPAC Name(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
SMILESC=C(/N=C(\C=C(/C)c1ccccc1)c1ccc(-n2c3ccccc3c3c4c5ccccc5[nH]c4c4ccccc4c32)cc1)c1ccccc1
InChIInChI=1S/C46H33N3/c1-30(32-15-5-3-6-16-32)29-41(47-31(2)33-17-7-4-8-18-33)34-25-27-35(28-26-34)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/h3-29,48H,2H2,1H3/b30-29+,47-41+
InChIKeyYPCVPTLKWWKTEE-STDVAMNGSA-N
XLogP12.13
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 512.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
4-(27-phenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl)benzonitrile
CID 156570992

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(/N=C(\C=C(/C)c1ccccc1)c1ccc(-n2c3ccccc3c3c4c5ccccc5[nH]c4c4ccccc4c32)cc1)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is YPCVPTLKWWKTEE-STDVAMNGSA-N. The full InChI is InChI=1S/C46H33N3/c1-30(32-15-5-3-6-16-32)29-41(47-31(2)33-17-7-4-8-18-33)34-25-27-35(28-26-34)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/h3-29,48H,2H2,1H3/b30-29+,47-41+.
What are the key properties of (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?
(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 has a molecular weight of 627.79 g/mol, XLogP of 12.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144705232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).