N-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide

C47H32N4O — CID 142322277

IUPACN-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide
SMILESC=C(/N=C(/N=C/C)c1cccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)c1)c1ccccc1
InChIInChI=1S/C47H32N4O/c1-3-48-47(49-30(2)31-15-6-4-7-16-31)32-17-14-20-34(29-32)51-40-24-13-11-22-38(40)44-42(51)28-26-36-35-25-27-41-43(45(35)52-46(36)44)37-21-10-12-23-39(37)50(41)33-18-8-5-9-19-33/h3-29H,2H2,1H3/b48-3+,49-47+
InChIKeyHCHWEODRPYXBGF-SKGBXQCDSA-N
MW668.80 g/mol
LogP12.29
Rot. Bonds5

About N-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide

N-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide (PubChem CID 142322277) has the molecular formula C47H32N4O and a molecular weight of 668.80 g/mol. Its IUPAC name is N-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide
PubChem CID142322277
Molecular FormulaC47H32N4O
Molecular Weight668.80 g/mol
Exact Mass668.26
IUPAC NameN-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide
SMILESC=C(/N=C(/N=C/C)c1cccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)c1)c1ccccc1
InChIInChI=1S/C47H32N4O/c1-3-48-47(49-30(2)31-15-6-4-7-16-31)32-17-14-20-34(29-32)51-40-24-13-11-22-38(40)44-42(51)28-26-36-35-25-27-41-43(45(35)52-46(36)44)37-21-10-12-23-39(37)50(41)33-18-8-5-9-19-33/h3-29H,2H2,1H3/b48-3+,49-47+
InChIKeyHCHWEODRPYXBGF-SKGBXQCDSA-N
XLogP12.29
TPSA47.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-phenyl-24-(9-phenylcarbazol-3-yl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 138736677
N-[[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]methylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
CID 144955964
6-(3-dibenzofuran-4-ylphenyl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;prop-1-ene
CID 144604324
N-(2-methyl-1-phenylpropylidene)-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)benzenecarboximidamide
CID 147584351
buta-1,3-diene;6-(9-dibenzofuran-4-ylcarbazol-3-yl)-24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 144670218
3-carbazol-9-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
CID 88979108
ethane;1-(2-methylacenaphthylen-1-yl)-1-[3-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenyl]-N-(1-phenylethenyl)methanimine;prop-1-ene
CID 144820855
9,9-dimethyl-5-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide
CID 144825890
6-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-24-(4-phenylphenyl)-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 142512895
3-(6-carbazol-9-yldibenzofuran-4-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide
CID 144782067
9-phenyl-21-oxa-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-one
CID 118248294
5-phenyl-9-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-c]carbazole
CID 137401801

Frequently Asked Questions

What is the IUPAC name of N-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide?
The IUPAC name of N-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide (CID 142322277) is N-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide.
What is the SMILES notation for N-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide?
The canonical SMILES for N-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide is C=C(/N=C(/N=C/C)c1cccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)c1)c1ccccc1.
What is the InChIKey of N-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide?
The InChIKey is HCHWEODRPYXBGF-SKGBXQCDSA-N. The full InChI is InChI=1S/C47H32N4O/c1-3-48-47(49-30(2)31-15-6-4-7-16-31)32-17-14-20-34(29-32)51-40-24-13-11-22-38(40)44-42(51)28-26-36-35-25-27-41-43(45(35)52-46(36)44)37-21-10-12-23-39(37)50(41)33-18-8-5-9-19-33/h3-29H,2H2,1H3/b48-3+,49-47+.
What are the key properties of N-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide?
N-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide has a molecular weight of 668.80 g/mol, XLogP of 12.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylidene-N'-(1-phenylethenyl)-3-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzenecarboximidamide is sourced from PubChem (CID 142322277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).