N'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide

C47H33N3S — CID 162703558

IUPACN'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide
SMILESN/C(=N\C(=C/Cc1cccc(-c2nc3ccc4ccccc4c3c3sc4ccccc4c23)c1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C47H33N3S/c48-47(36-16-5-2-6-17-36)50-40(35-25-23-33(24-26-35)32-13-3-1-4-14-32)28-22-31-12-11-18-37(30-31)45-44-39-20-9-10-21-42(39)51-46(44)43-38-19-8-7-15-34(38)27-29-41(43)49-45/h1-21,23-30H,22H2,(H2,48,50)/b40-28-
InChIKeyQULNLMDJXFDJBP-VDMDNSBISA-N
MW671.87 g/mol
LogP12.08
Rot. Bonds7

About N'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide

N'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide (PubChem CID 162703558) has the molecular formula C47H33N3S and a molecular weight of 671.87 g/mol. Its IUPAC name is N'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide
PubChem CID162703558
Molecular FormulaC47H33N3S
Molecular Weight671.87 g/mol
Exact Mass671.24
IUPAC NameN'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide
SMILESN/C(=N\C(=C/Cc1cccc(-c2nc3ccc4ccccc4c3c3sc4ccccc4c23)c1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C47H33N3S/c48-47(36-16-5-2-6-17-36)50-40(35-25-23-33(24-26-35)32-13-3-1-4-14-32)28-22-31-12-11-18-37(30-31)45-44-39-20-9-10-21-42(39)51-46(44)43-38-19-8-7-15-34(38)27-29-41(43)49-45/h1-21,23-30H,22H2,(H2,48,50)/b40-28-
InChIKeyQULNLMDJXFDJBP-VDMDNSBISA-N
XLogP12.08
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.87
LogP ≤ 512.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide with MolForge

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Related Compounds

N-benzylidene-3-phenyl-N'-[4-[4-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]benzenecarboximidoyl]benzenecarboximidamide
CID 162703569
11-[3-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 162703490
(Z)-N-[[3-([1]benzothiolo[3,2-c]quinolin-6-yl)phenyl]methyl]-N'-methylidene-1-phenyl-3-(4-phenylphenyl)prop-2-ene-1,3-diimine
CID 170119088
hydrazine;8-[3-[3-[(E)-3-phenyl-3-(4-phenylphenyl)prop-2-enyl]phenyl]phenyl]naphtho[2,1-b][1]benzothiole
CID 142294297
11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 153111455
11-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 162703329
6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085906
6-[3-[4-(4-phenanthren-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 161054592
11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 158507207
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 146497934
1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 148616685
6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085889

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide?
The IUPAC name of N'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide (CID 162703558) is N'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide.
What is the SMILES notation for N'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide?
The canonical SMILES for N'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide is N/C(=N\C(=C/Cc1cccc(-c2nc3ccc4ccccc4c3c3sc4ccccc4c23)c1)c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide?
The InChIKey is QULNLMDJXFDJBP-VDMDNSBISA-N. The full InChI is InChI=1S/C47H33N3S/c48-47(36-16-5-2-6-17-36)50-40(35-25-23-33(24-26-35)32-13-3-1-4-14-32)28-22-31-12-11-18-37(30-31)45-44-39-20-9-10-21-42(39)51-46(44)43-38-19-8-7-15-34(38)27-29-41(43)49-45/h1-21,23-30H,22H2,(H2,48,50)/b40-28-.
What are the key properties of N'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide?
N'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide has a molecular weight of 671.87 g/mol, XLogP of 12.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-(4-phenylphenyl)-3-[3-(3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-11-yl)phenyl]prop-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 162703558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).