N'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide

C40H29N5 — CID 167096637

IUPACN'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccccc1)c1cccc(-n2c3ccccc3c3ccc4c(nc5ccccn54)c32)c1)c1ccccc1
InChIInChI=1S/C40H29N5/c1-27(29-14-5-3-6-15-29)41-40(42-28(2)30-16-7-4-8-17-30)31-18-13-19-32(26-31)45-35-21-10-9-20-33(35)34-23-24-36-38(39(34)45)43-37-22-11-12-25-44(36)37/h3-26H,1H2,2H3/b41-40-,42-28+
InChIKeyUDJMDHCVVAOARV-CXHAFSIJSA-N
MW579.71 g/mol
LogP9.51
Rot. Bonds5

About N'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide

N'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide (PubChem CID 167096637) has the molecular formula C40H29N5 and a molecular weight of 579.71 g/mol. Its IUPAC name is N'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide
PubChem CID167096637
Molecular FormulaC40H29N5
Molecular Weight579.71 g/mol
Exact Mass579.24
IUPAC NameN'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccccc1)c1cccc(-n2c3ccccc3c3ccc4c(nc5ccccn54)c32)c1)c1ccccc1
InChIInChI=1S/C40H29N5/c1-27(29-14-5-3-6-15-29)41-40(42-28(2)30-16-7-4-8-17-30)31-18-13-19-32(26-31)45-35-21-10-9-20-33(35)34-23-24-36-38(39(34)45)43-37-22-11-12-25-44(36)37/h3-26H,1H2,2H3/b41-40-,42-28+
InChIKeyUDJMDHCVVAOARV-CXHAFSIJSA-N
XLogP9.51
TPSA46.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 59.51
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

20-(9-phenylcarbazol-3-yl)-3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 159941213
3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide
CID 167186375
3-carbazol-9-yl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]benzenecarboximidamide
CID 88979108
3-(6-carbazol-9-yldibenzofuran-4-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide
CID 144782067
1-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)quinolin-8-yl]phenyl]-N-(1-phenylethenyl)ethanimine
CID 142621830
N-(2-methyl-1-phenylpropylidene)-3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)benzenecarboximidamide
CID 147584351
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
N'-[1-(7-carbazol-9-yldibenzofuran-1-yl)ethenyl]-N-(1-naphthalen-2-ylethylidene)naphthalene-2-carboximidamide
CID 170283513
N'-[1-(4-phenylphenyl)ethenyl]-N-[1-(4-phenylphenyl)ethylidene]-3-triphenylen-2-ylbenzenecarboximidamide
CID 167132034
3,21-bis(3-methylphenyl)-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene
CID 156574320
N'-(1-phenylethenyl)-N-[1-[4-(3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaen-11-yl)phenyl]ethylidene]benzenecarboximidamide
CID 144605832
31-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,34-diphenyl-N'-[C-phenyl-N-(1-phenylethenyl)carbonimidoyl]-3,6,31,34-tetrazanonacyclo[18.14.0.02,17.04,16.05,13.07,12.021,33.024,32.025,30]tetratriaconta-1(20),2(17),4(16),5(13),7,9,11,14,18,21(33),22,24(32),25,27,29-pentadecaene-6-carboximidamide
CID 89303822

Frequently Asked Questions

What is the IUPAC name of N'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide?
The IUPAC name of N'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide (CID 167096637) is N'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide.
What is the SMILES notation for N'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide?
The canonical SMILES for N'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide is C=C(/N=C(\N=C(/C)c1ccccc1)c1cccc(-n2c3ccccc3c3ccc4c(nc5ccccn54)c32)c1)c1ccccc1.
What is the InChIKey of N'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide?
The InChIKey is UDJMDHCVVAOARV-CXHAFSIJSA-N. The full InChI is InChI=1S/C40H29N5/c1-27(29-14-5-3-6-15-29)41-40(42-28(2)30-16-7-4-8-17-30)31-18-13-19-32(26-31)45-35-21-10-9-20-33(35)34-23-24-36-38(39(34)45)43-37-22-11-12-25-44(36)37/h3-26H,1H2,2H3/b41-40-,42-28+.
What are the key properties of N'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide?
N'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide has a molecular weight of 579.71 g/mol, XLogP of 9.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide is sourced from PubChem (CID 167096637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).