N-[dibenzothiophen-4-yl-[[3-(1-pyridin-4-ylindazol-3-yl)phenyl]methylideneamino]methylidene]dibenzothiophene-4-carboximidamide

C45H28N6S2 — CID 176869700

IUPACN-[dibenzothiophen-4-yl-[[3-(1-pyridin-4-ylindazol-3-yl)phenyl]methylideneamino]methylidene]dibenzothiophene-4-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cccc(-c2nn(-c3ccncc3)c3ccccc23)c1)c1cccc2c1sc1ccccc12)c1cccc2c1sc1ccccc12
InChIInChI=1S/C45H28N6S2/c46-44(36-17-8-15-33-31-12-2-5-20-39(31)52-42(33)36)49-45(37-18-9-16-34-32-13-3-6-21-40(32)53-43(34)37)48-27-28-10-7-11-29(26-28)41-35-14-1-4-19-38(35)51(50-41)30-22-24-47-25-23-30/h1-27,46H/b46-44+,48-27+,49-45+
InChIKeyQZIUDJBFIOTAON-KCQHTIAUSA-N
MW716.90 g/mol
LogP11.71
Rot. Bonds5

About N-[dibenzothiophen-4-yl-[[3-(1-pyridin-4-ylindazol-3-yl)phenyl]methylideneamino]methylidene]dibenzothiophene-4-carboximidamide

N-[dibenzothiophen-4-yl-[[3-(1-pyridin-4-ylindazol-3-yl)phenyl]methylideneamino]methylidene]dibenzothiophene-4-carboximidamide (PubChem CID 176869700) has the molecular formula C45H28N6S2 and a molecular weight of 716.90 g/mol. Its IUPAC name is N-[dibenzothiophen-4-yl-[[3-(1-pyridin-4-ylindazol-3-yl)phenyl]methylideneamino]methylidene]dibenzothiophene-4-carboximidamide.

Molecular Properties

Compound NameN-[dibenzothiophen-4-yl-[[3-(1-pyridin-4-ylindazol-3-yl)phenyl]methylideneamino]methylidene]dibenzothiophene-4-carboximidamide
PubChem CID176869700
Molecular FormulaC45H28N6S2
Molecular Weight716.90 g/mol
Exact Mass716.18
IUPAC NameN-[dibenzothiophen-4-yl-[[3-(1-pyridin-4-ylindazol-3-yl)phenyl]methylideneamino]methylidene]dibenzothiophene-4-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cccc(-c2nn(-c3ccncc3)c3ccccc23)c1)c1cccc2c1sc1ccccc12)c1cccc2c1sc1ccccc12
InChIInChI=1S/C45H28N6S2/c46-44(36-17-8-15-33-31-12-2-5-20-39(31)52-42(33)36)49-45(37-18-9-16-34-32-13-3-6-21-40(32)53-43(34)37)48-27-28-10-7-11-29(26-28)41-35-14-1-4-19-38(35)51(50-41)30-22-24-47-25-23-30/h1-27,46H/b46-44+,48-27+,49-45+
InChIKeyQZIUDJBFIOTAON-KCQHTIAUSA-N
XLogP11.71
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.90
LogP ≤ 511.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-phenylmethylidene]dibenzothiophene-4-carboximidamide
CID 155789203
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
N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide
CID 177256907
N-[(benzylideneamino)-phenylmethylidene]-5-phenyl-2-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)benzenecarboximidamide
CID 171771566
N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide
CID 169010683
N-[(benzylideneamino)-(3,5-diphenylphenyl)methylidene]-6-phenyldibenzofuran-4-carboximidamide
CID 176837504
N-[amino(phenyl)methylidene]-3-(2-dibenzothiophen-4-ylcarbazol-9-yl)benzenecarboximidamide
CID 170131493
8-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-N-(dibenzothiophen-4-ylmethylidene)naphtho[1,2-b][1]benzothiole-10-carboximidamide
CID 155040222
9-(3-dibenzothiophen-4-ylphenyl)carbazole
CID 139307554
N-[[[6-(3,14-diphenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)naphthalen-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide
CID 164723928
2-([1]benzofuro[3,2-a]carbazol-12-yl)-N-[(benzylideneamino)-phenylmethylidene]-5-phenylpyridine-3-carboximidamide
CID 171771501
N-[[[6-(10,21-diphenyl-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaen-8-yl)naphthalen-2-yl]methylideneamino]-phenylmethylidene]benzenecarboximidamide
CID 164724147

Frequently Asked Questions

What is the IUPAC name of N-[dibenzothiophen-4-yl-[[3-(1-pyridin-4-ylindazol-3-yl)phenyl]methylideneamino]methylidene]dibenzothiophene-4-carboximidamide?
The IUPAC name of N-[dibenzothiophen-4-yl-[[3-(1-pyridin-4-ylindazol-3-yl)phenyl]methylideneamino]methylidene]dibenzothiophene-4-carboximidamide (CID 176869700) is N-[dibenzothiophen-4-yl-[[3-(1-pyridin-4-ylindazol-3-yl)phenyl]methylideneamino]methylidene]dibenzothiophene-4-carboximidamide.
What is the SMILES notation for N-[dibenzothiophen-4-yl-[[3-(1-pyridin-4-ylindazol-3-yl)phenyl]methylideneamino]methylidene]dibenzothiophene-4-carboximidamide?
The canonical SMILES for N-[dibenzothiophen-4-yl-[[3-(1-pyridin-4-ylindazol-3-yl)phenyl]methylideneamino]methylidene]dibenzothiophene-4-carboximidamide is [H]/N=C(/N=C(/N=C/c1cccc(-c2nn(-c3ccncc3)c3ccccc23)c1)c1cccc2c1sc1ccccc12)c1cccc2c1sc1ccccc12.
What is the InChIKey of N-[dibenzothiophen-4-yl-[[3-(1-pyridin-4-ylindazol-3-yl)phenyl]methylideneamino]methylidene]dibenzothiophene-4-carboximidamide?
The InChIKey is QZIUDJBFIOTAON-KCQHTIAUSA-N. The full InChI is InChI=1S/C45H28N6S2/c46-44(36-17-8-15-33-31-12-2-5-20-39(31)52-42(33)36)49-45(37-18-9-16-34-32-13-3-6-21-40(32)53-43(34)37)48-27-28-10-7-11-29(26-28)41-35-14-1-4-19-38(35)51(50-41)30-22-24-47-25-23-30/h1-27,46H/b46-44+,48-27+,49-45+.
What are the key properties of N-[dibenzothiophen-4-yl-[[3-(1-pyridin-4-ylindazol-3-yl)phenyl]methylideneamino]methylidene]dibenzothiophene-4-carboximidamide?
N-[dibenzothiophen-4-yl-[[3-(1-pyridin-4-ylindazol-3-yl)phenyl]methylideneamino]methylidene]dibenzothiophene-4-carboximidamide has a molecular weight of 716.90 g/mol, XLogP of 11.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dibenzothiophen-4-yl-[[3-(1-pyridin-4-ylindazol-3-yl)phenyl]methylideneamino]methylidene]dibenzothiophene-4-carboximidamide is sourced from PubChem (CID 176869700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).