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

C41H29N3S — CID 144605832

IUPACN'-(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
SMILESC=C(/N=C(/N=C(\C)c1ccc(-n2c3c4ccccc4ccc3c3sc4ccccc4c32)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C41H29N3S/c1-27(29-13-5-3-6-14-29)42-41(32-16-7-4-8-17-32)43-28(2)30-21-24-33(25-22-30)44-38-34-18-10-9-15-31(34)23-26-36(38)40-39(44)35-19-11-12-20-37(35)45-40/h3-26H,1H2,2H3/b42-41+,43-28+
InChIKeyXEKSTGUQEFTRML-JAMIJYSZSA-N
MW595.77 g/mol
LogP11.08
Rot. Bonds5

About 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

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 (PubChem CID 144605832) has the molecular formula C41H29N3S and a molecular weight of 595.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-(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
PubChem CID144605832
Molecular FormulaC41H29N3S
Molecular Weight595.77 g/mol
Exact Mass595.21
IUPAC NameN'-(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
SMILESC=C(/N=C(/N=C(\C)c1ccc(-n2c3c4ccccc4ccc3c3sc4ccccc4c32)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C41H29N3S/c1-27(29-13-5-3-6-14-29)42-41(32-16-7-4-8-17-32)43-28(2)30-21-24-33(25-22-30)44-38-34-18-10-9-15-31(34)23-26-36(38)40-39(44)35-19-11-12-20-37(35)45-40/h3-26H,1H2,2H3/b42-41+,43-28+
InChIKeyXEKSTGUQEFTRML-JAMIJYSZSA-N
XLogP11.08
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.77
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[1-(4-naphtho[1,2-b][1]benzothiol-7-ylnaphthalen-1-yl)ethylidene]-N'-(1-phenylethenyl)benzenecarboximidamide
CID 163557727
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-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-nonaene
CID 90296151
1-[4-[2-(4-benzo[a]carbazol-11-ylphenyl)quinolin-8-yl]phenyl]-N-(1-phenylethenyl)ethanimine
CID 142621830
6-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
CID 90296154
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-3-thia-11-azapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4(9),5,7,13,15,17,19-nonaene
CID 90296132
N'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide
CID 170153892
N'-[1-(4-phenylphenyl)ethenyl]-N-[1-(4-phenylphenyl)ethylidene]-3-triphenylen-2-ylbenzenecarboximidamide
CID 167132034
5,27-diphenyl-3-thia-5,27-diazaheptacyclo[14.11.0.02,13.04,12.06,11.017,26.020,25]heptacosa-1(16),2(13),4(12),6,8,10,14,17(26),18,20,22,24-dodecaene
CID 118602590
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
N-[1-[4-[4-[1-[(Z)-but-2-en-2-yl]-2-ethynylbenzo[e]indol-3-yl]phenyl]phenyl]ethenyl]-1-phenylethanimine
CID 166866290
N'-(1-phenylethenyl)-N-(1-phenylethylidene)-4-(2,3,4,5-tetraphenylphenyl)benzenecarboximidamide
CID 170118544
3-[4-[(E)-but-2-en-2-yl]phenyl]-11-thia-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 144609035

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/N=C(/N=C(\C)c1ccc(-n2c3c4ccccc4ccc3c3sc4ccccc4c32)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is XEKSTGUQEFTRML-JAMIJYSZSA-N. The full InChI is InChI=1S/C41H29N3S/c1-27(29-13-5-3-6-14-29)42-41(32-16-7-4-8-17-32)43-28(2)30-21-24-33(25-22-30)44-38-34-18-10-9-15-31(34)23-26-36(38)40-39(44)35-19-11-12-20-37(35)45-40/h3-26H,1H2,2H3/b42-41+,43-28+.
What are the key properties of 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?
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 has a molecular weight of 595.77 g/mol, XLogP of 11.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144605832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).