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

C52H34N4S — CID 162703569

IUPACN-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
SMILES[H]/N=C(\N=C(/N=C/c1ccccc1)c1cccc(-c2ccccc2)c1)c1ccc(-c2ccc(-c3nc4ccc5ccccc5c4c4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C52H34N4S/c53-51(56-52(54-33-34-12-3-1-4-13-34)42-18-11-17-41(32-42)35-14-5-2-6-15-35)40-28-24-37(25-29-40)36-22-26-39(27-23-36)49-48-44-20-9-10-21-46(44)57-50(48)47-43-19-8-7-16-38(43)30-31-45(47)55-49/h1-33,53H/b53-51-,54-33+,56-52-
InChIKeyNTJNUXAWXCGVPD-YUMTUKBTSA-N
MW746.94 g/mol
LogP13.65
Rot. Bonds6

About 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

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 (PubChem CID 162703569) has the molecular formula C52H34N4S and a molecular weight of 746.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID162703569
Molecular FormulaC52H34N4S
Molecular Weight746.94 g/mol
Exact Mass746.25
IUPAC NameN-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
SMILES[H]/N=C(\N=C(/N=C/c1ccccc1)c1cccc(-c2ccccc2)c1)c1ccc(-c2ccc(-c3nc4ccc5ccccc5c4c4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C52H34N4S/c53-51(56-52(54-33-34-12-3-1-4-13-34)42-18-11-17-41(32-42)35-14-5-2-6-15-35)40-28-24-37(25-29-40)36-22-26-39(27-23-36)49-48-44-20-9-10-21-46(44)57-50(48)47-43-19-8-7-16-38(43)30-31-45(47)55-49/h1-33,53H/b53-51-,54-33+,56-52-
InChIKeyNTJNUXAWXCGVPD-YUMTUKBTSA-N
XLogP13.65
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.94
LogP ≤ 513.65
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'}

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Related Compounds

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
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
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
N-[(E)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide
CID 171583410
N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide
CID 156643465
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
2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 157135780
3-phenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158533695
6-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085906
1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 148616685
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 146497934
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N=C(/N=C/c1ccccc1)c1cccc(-c2ccccc2)c1)c1ccc(-c2ccc(-c3nc4ccc5ccccc5c4c4sc5ccccc5c34)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is NTJNUXAWXCGVPD-YUMTUKBTSA-N. The full InChI is InChI=1S/C52H34N4S/c53-51(56-52(54-33-34-12-3-1-4-13-34)42-18-11-17-41(32-42)35-14-5-2-6-15-35)40-28-24-37(25-29-40)36-22-26-39(27-23-36)49-48-44-20-9-10-21-46(44)57-50(48)47-43-19-8-7-16-38(43)30-31-45(47)55-49/h1-33,53H/b53-51-,54-33+,56-52-.
What are the key properties of 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?
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 has a molecular weight of 746.94 g/mol, XLogP of 13.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162703569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).