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

C42H33N3 — CID 144705238

IUPACN-[(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
SMILESCC(C)=C(/C=C(\N=C(/C)c1ccccc1)c1ccccc1)n1c2ccccc2c2c3c4ccccc4[nH]c3c3ccccc3c21
InChIInChI=1S/C42H33N3/c1-27(2)38(26-36(30-18-8-5-9-19-30)43-28(3)29-16-6-4-7-17-29)45-37-25-15-13-23-34(37)40-39-33-22-12-14-24-35(33)44-41(39)31-20-10-11-21-32(31)42(40)45/h4-26,44H,1-3H3/b36-26-,43-28+
InChIKeyWJOGVNIMPXWUGJ-AMLAQWBYSA-N
MW579.75 g/mol
LogP11.38
Rot. Bonds5

About 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

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 (PubChem CID 144705238) has the molecular formula C42H33N3 and a molecular weight of 579.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID144705238
Molecular FormulaC42H33N3
Molecular Weight579.75 g/mol
Exact Mass579.27
IUPAC NameN-[(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
SMILESCC(C)=C(/C=C(\N=C(/C)c1ccccc1)c1ccccc1)n1c2ccccc2c2c3c4ccccc4[nH]c3c3ccccc3c21
InChIInChI=1S/C42H33N3/c1-27(2)38(26-36(30-18-8-5-9-19-30)43-28(3)29-16-6-4-7-17-29)45-37-25-15-13-23-34(37)40-39-33-22-12-14-24-35(33)44-41(39)31-20-10-11-21-32(31)42(40)45/h4-26,44H,1-3H3/b36-26-,43-28+
InChIKeyWJOGVNIMPXWUGJ-AMLAQWBYSA-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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
(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-(1-carbazol-9-ylethenyl)-1-phenylethanimine
CID 174072422
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-[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-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
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
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
12-tert-butyl-11H-indolo[2,3-a]carbazole
CID 172511802
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=C(/C=C(\N=C(/C)c1ccccc1)c1ccccc1)n1c2ccccc2c2c3c4ccccc4[nH]c3c3ccccc3c21.
What is the InChIKey of 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?
The InChIKey is WJOGVNIMPXWUGJ-AMLAQWBYSA-N. The full InChI is InChI=1S/C42H33N3/c1-27(2)38(26-36(30-18-8-5-9-19-30)43-28(3)29-16-6-4-7-17-29)45-37-25-15-13-23-34(37)40-39-33-22-12-14-24-35(33)44-41(39)31-20-10-11-21-32(31)42(40)45/h4-26,44H,1-3H3/b36-26-,43-28+.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 144705238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).