(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

C42H33N3 — CID 144705216

IUPAC(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
SMILESCC(C)=C(/N=C(\C=C(/C)c1ccccc1)c1ccccc1)n1c2ccccc2c2c3c4ccccc4[nH]c3c3ccccc3c21
InChIInChI=1S/C42H33N3/c1-27(2)42(44-36(30-18-8-5-9-19-30)26-28(3)29-16-6-4-7-17-29)45-37-25-15-13-23-34(37)39-38-33-22-12-14-24-35(33)43-40(38)31-20-10-11-21-32(31)41(39)45/h4-26,43H,1-3H3/b28-26+,44-36+
InChIKeyHVZCZEBRCPHLDX-HUFFLLNISA-N
MW579.75 g/mol
LogP11.38
Rot. Bonds5

About (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

(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 (PubChem CID 144705216) has the molecular formula C42H33N3 and a molecular weight of 579.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144705216
Molecular FormulaC42H33N3
Molecular Weight579.75 g/mol
Exact Mass579.27
IUPAC Name(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
SMILESCC(C)=C(/N=C(\C=C(/C)c1ccccc1)c1ccccc1)n1c2ccccc2c2c3c4ccccc4[nH]c3c3ccccc3c21
InChIInChI=1S/C42H33N3/c1-27(2)42(44-36(30-18-8-5-9-19-30)26-28(3)29-16-6-4-7-17-29)45-37-25-15-13-23-34(37)39-38-33-22-12-14-24-35(33)43-40(38)31-20-10-11-21-32(31)41(39)45/h4-26,43H,1-3H3/b28-26+,44-36+
InChIKeyHVZCZEBRCPHLDX-HUFFLLNISA-N
XLogP11.38
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 511.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 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)-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
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-(4,6-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
(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
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
9,18-dimethyl-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-dodecaene
CID 176883130
3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 19917813
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
N-(1-carbazol-9-ylethenyl)-1-phenylethanimine
CID 174072422

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=C(/N=C(\C=C(/C)c1ccccc1)c1ccccc1)n1c2ccccc2c2c3c4ccccc4[nH]c3c3ccccc3c21.
What is the InChIKey of (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?
The InChIKey is HVZCZEBRCPHLDX-HUFFLLNISA-N. The full InChI is InChI=1S/C42H33N3/c1-27(2)42(44-36(30-18-8-5-9-19-30)26-28(3)29-16-6-4-7-17-29)45-37-25-15-13-23-34(37)39-38-33-22-12-14-24-35(33)43-40(38)31-20-10-11-21-32(31)41(39)45/h4-26,43H,1-3H3/b28-26+,44-36+.
What are the key properties of (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?
(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 has a molecular weight of 579.75 g/mol, XLogP of 11.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144705216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).