N'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide

C45H32N4S2 — CID 162781388

IUPACN'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide
SMILESN/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cccc2c1sc1cc3c(cc12)sc1ccc(Nc2ccccc2-c2ccccc2)cc13
InChIInChI=1S/C45H32N4S2/c46-44(49-45(31-17-8-3-9-18-31)47-28-29-13-4-1-5-14-29)35-21-12-20-34-37-26-41-38(27-42(37)51-43(34)35)36-25-32(23-24-40(36)50-41)48-39-22-11-10-19-33(39)30-15-6-2-7-16-30/h1-27,48H,28H2,(H2,46,47,49)
InChIKeyDLCLAMQIEZCUMA-UHFFFAOYSA-N
MW692.91 g/mol
LogP12.19
Rot. Bonds7

About N'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide

N'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide (PubChem CID 162781388) has the molecular formula C45H32N4S2 and a molecular weight of 692.91 g/mol. Its IUPAC name is N'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide.

Molecular Properties

Compound NameN'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide
PubChem CID162781388
Molecular FormulaC45H32N4S2
Molecular Weight692.91 g/mol
Exact Mass692.21
IUPAC NameN'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide
SMILESN/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cccc2c1sc1cc3c(cc12)sc1ccc(Nc2ccccc2-c2ccccc2)cc13
InChIInChI=1S/C45H32N4S2/c46-44(49-45(31-17-8-3-9-18-31)47-28-29-13-4-1-5-14-29)35-21-12-20-34-37-26-41-38(27-42(37)51-43(34)35)36-25-32(23-24-40(36)50-41)48-39-22-11-10-19-33(39)30-15-6-2-7-16-30/h1-27,48H,28H2,(H2,46,47,49)
InChIKeyDLCLAMQIEZCUMA-UHFFFAOYSA-N
XLogP12.19
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 512.19
H-Bond Donors ≤ 52
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

N'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide
CID 153340749
4-phenyl-N'-[C-phenyl-N-[[3-[(2,9,9-triphenylfluoren-3-yl)amino]phenyl]methyl]carbonimidoyl]benzenecarboximidamide
CID 121323520
N'-[N-[(8-dibenzothiophen-4-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]dibenzofuran-1-carboximidamide
CID 170145480
N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide
CID 145237270
N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide
CID 169010683
N-[amino(phenyl)methylidene]-N'-benzyl-2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzenecarboximidamide
CID 135247317
N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 177286416
2-N,7-N-bis(2-phenylphenyl)triphenylene-2,7-diamine
CID 144681198
N'-(N-benzyl-C-phenylcarbonimidoyl)-6-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-4-carboximidamide
CID 156646981
N-[amino(phenyl)methylidene]-4-(2,5-diphenylphenyl)-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 171052336
N-[amino(phenyl)methylidene]-N'-[(4-phenylphenyl)methyl]-3-[2-(3-phenylphenyl)phenyl]benzenecarboximidamide
CID 171052549
N-[amino-(3-phenylphenyl)methylidene]-N'-benzylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-21-carboximidamide
CID 145340289

Frequently Asked Questions

What is the IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide?
The IUPAC name of N'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide (CID 162781388) is N'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide.
What is the SMILES notation for N'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide?
The canonical SMILES for N'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide is N/C(=N\C(=N\Cc1ccccc1)c1ccccc1)c1cccc2c1sc1cc3c(cc12)sc1ccc(Nc2ccccc2-c2ccccc2)cc13.
What is the InChIKey of N'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide?
The InChIKey is DLCLAMQIEZCUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N4S2/c46-44(49-45(31-17-8-3-9-18-31)47-28-29-13-4-1-5-14-29)35-21-12-20-34-37-26-41-38(27-42(37)51-43(34)35)36-25-32(23-24-40(36)50-41)48-39-22-11-10-19-33(39)30-15-6-2-7-16-30/h1-27,48H,28H2,(H2,46,47,49).
What are the key properties of N'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide?
N'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide has a molecular weight of 692.91 g/mol, XLogP of 12.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(N-benzyl-C-phenylcarbonimidoyl)-16-(2-phenylanilino)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene-8-carboximidamide is sourced from PubChem (CID 162781388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).