(Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine

C47H35N3 — CID 145110030

IUPAC(Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine
SMILESC=N/C(=C\C(=N\Cc1ccccc1)c1ccccc1)c1ccc(N2c3ccccc3Cc3c2c2c(c4ccccc34)-c3ccccc3C2)cc1
InChIInChI=1S/C47H35N3/c1-48-43(30-44(33-16-6-3-7-17-33)49-31-32-14-4-2-5-15-32)34-24-26-37(27-25-34)50-45-23-13-9-19-36(45)29-41-39-21-11-12-22-40(39)46-38-20-10-8-18-35(38)28-42(46)47(41)50/h2-27,30H,1,28-29,31H2/b43-30-,49-44-
InChIKeyXFNZZZJWBSWMKK-LIZCLWSRSA-N
MW641.82 g/mol
LogP11.52
Rot. Bonds7

About (Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine

(Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine (PubChem CID 145110030) has the molecular formula C47H35N3 and a molecular weight of 641.82 g/mol. Its IUPAC name is (Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine.

Molecular Properties

Compound Name(Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine
PubChem CID145110030
Molecular FormulaC47H35N3
Molecular Weight641.82 g/mol
Exact Mass641.28
IUPAC Name(Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine
SMILESC=N/C(=C\C(=N\Cc1ccccc1)c1ccccc1)c1ccc(N2c3ccccc3Cc3c2c2c(c4ccccc34)-c3ccccc3C2)cc1
InChIInChI=1S/C47H35N3/c1-48-43(30-44(33-16-6-3-7-17-33)49-31-32-14-4-2-5-15-32)34-24-26-37(27-25-34)50-45-23-13-9-19-36(45)29-41-39-21-11-12-22-40(39)46-38-20-10-8-18-35(38)28-42(46)47(41)50/h2-27,30H,1,28-29,31H2/b43-30-,49-44-
InChIKeyXFNZZZJWBSWMKK-LIZCLWSRSA-N
XLogP11.52
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine with MolForge

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Related Compounds

ethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine
CID 145407624
N'-(N-benzyl-C-phenylcarbonimidoyl)-4-spiro[acridine-9,9'-fluorene]-10-ylbenzenecarboximidamide
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(Z)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-N'-methylidene-N-[(3-naphthalen-1-ylphenyl)methyl]-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine;prop-1-ene
CID 145302581
acetylene;(E)-N-benzyl-1-[4-[4-[6-methyl-5-(2-methylphenyl)benzo[b][1]benzazepin-11-yl]phenyl]phenyl]-3-phenylbut-2-en-1-imine;1-methyl-3,5-diphenylbenzene
CID 144868341
N'-benzyl-N-(9H-fluoren-4-ylmethylidene)-3-methylbenzenecarboximidamide
CID 145016929
pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene-3-carbaldehyde
CID 177323935
10-[6-(9H-acridin-10-yl)-9-naphthalen-1-yl-10-phenylanthracen-2-yl]-9H-acridine
CID 59219788
ethane;(Z)-N-[(Z,2E)-2-ethylidenehex-3-enyl]-N'-methylidene-3-phenyl-1-[4-(11-phenylbenzo[a]fluoren-11-yl)phenyl]prop-2-ene-1,3-diimine
CID 145186850
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CID 122432558
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CID 142925758
(E)-3-benzylimino-1-(8-hydroxy-8-phenyl-22-aza-8-phosphoniapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,6,9,11,13,16,18,20-nonaen-22-yl)-3-phenylprop-1-en-1-amine
CID 134395990
(Z)-1-[3-anthracen-9-yl-5-[(3Z)-4-[(4Z,6E,8Z)-8-ethylidene-7-methyl-3H-azocin-6-yl]buta-1,3-dien-2-yl]phenyl]-N-benzyl-N'-methylidene-3-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]prop-2-ene-1,3-diimine
CID 145384082

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine?
The IUPAC name of (Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine (CID 145110030) is (Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine.
What is the SMILES notation for (Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine?
The canonical SMILES for (Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine is C=N/C(=C\C(=N\Cc1ccccc1)c1ccccc1)c1ccc(N2c3ccccc3Cc3c2c2c(c4ccccc34)-c3ccccc3C2)cc1.
What is the InChIKey of (Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine?
The InChIKey is XFNZZZJWBSWMKK-LIZCLWSRSA-N. The full InChI is InChI=1S/C47H35N3/c1-48-43(30-44(33-16-6-3-7-17-33)49-31-32-14-4-2-5-15-32)34-24-26-37(27-25-34)50-45-23-13-9-19-36(45)29-41-39-21-11-12-22-40(39)46-38-20-10-8-18-35(38)28-42(46)47(41)50/h2-27,30H,1,28-29,31H2/b43-30-,49-44-.
What are the key properties of (Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine?
(Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine has a molecular weight of 641.82 g/mol, XLogP of 11.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(25-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(17),2(10),4,6,8,11,13,15,19,21,23-undecaen-25-yl)phenyl]-N-benzyl-N'-methylidene-1-phenylprop-2-ene-1,3-diimine is sourced from PubChem (CID 145110030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).