N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide

C43H27N3OS — CID 176853606

IUPACN'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cc2cc(-c3ccccc3)ccc2c2oc3ccccc3c12)c1ccc2c(c1)sc1ccccc12)c1ccccc1
InChIInChI=1S/C43H27N3OS/c44-42(28-13-5-2-6-14-28)46-43(30-20-22-35-34-15-8-10-18-38(34)48-39(35)25-30)45-26-32-24-31-23-29(27-11-3-1-4-12-27)19-21-33(31)41-40(32)36-16-7-9-17-37(36)47-41/h1-26,44H/b44-42+,45-26+,46-43+
InChIKeyRRQQZQNKYSZWDQ-RTDDKLKQSA-N
MW633.78 g/mol
LogP11.67
Rot. Bonds4

About N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide

N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide (PubChem CID 176853606) has the molecular formula C43H27N3OS and a molecular weight of 633.78 g/mol. Its IUPAC name is N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide.

Molecular Properties

Compound NameN'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide
PubChem CID176853606
Molecular FormulaC43H27N3OS
Molecular Weight633.78 g/mol
Exact Mass633.19
IUPAC NameN'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cc2cc(-c3ccccc3)ccc2c2oc3ccccc3c12)c1ccc2c(c1)sc1ccccc12)c1ccccc1
InChIInChI=1S/C43H27N3OS/c44-42(28-13-5-2-6-14-28)46-43(30-20-22-35-34-15-8-10-18-38(34)48-39(35)25-30)45-26-32-24-31-23-29(27-11-3-1-4-12-27)19-21-33(31)41-40(32)36-16-7-9-17-37(36)47-41/h1-26,44H/b44-42+,45-26+,46-43+
InChIKeyRRQQZQNKYSZWDQ-RTDDKLKQSA-N
XLogP11.67
TPSA61.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 511.67
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'}

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Related Compounds

N'-[4-([1]benzofuro[3,2-c]carbazol-5-yl)benzenecarboximidoyl]-N-(dibenzothiophen-3-ylmethylidene)-3-phenylbenzenecarboximidamide
CID 176767129
N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide
CID 159572337
N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide
CID 156643465
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
2,4-di(dibenzothiophen-2-yl)-6-(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)-1,3,5-triazine
CID 176853773
N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide
CID 169010683
8-(3-dibenzothiophen-3-yldibenzofuran-1-yl)-N'-(naphthalene-2-carboximidoyl)dibenzofuran-1-carboximidamide
CID 156643136
N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide
CID 163703130
2-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 160600611
2-(1-dibenzothiophen-3-yldibenzofuran-4-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 155078013
N'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide
CID 170248532
2-dibenzofuran-1-yl-4-(3-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-1,3,5-triazine
CID 164721685

Frequently Asked Questions

What is the IUPAC name of N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide?
The IUPAC name of N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide (CID 176853606) is N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide.
What is the SMILES notation for N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide?
The canonical SMILES for N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide is [H]/N=C(/N=C(/N=C/c1cc2cc(-c3ccccc3)ccc2c2oc3ccccc3c12)c1ccc2c(c1)sc1ccccc12)c1ccccc1.
What is the InChIKey of N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide?
The InChIKey is RRQQZQNKYSZWDQ-RTDDKLKQSA-N. The full InChI is InChI=1S/C43H27N3OS/c44-42(28-13-5-2-6-14-28)46-43(30-20-22-35-34-15-8-10-18-38(34)48-39(35)25-30)45-26-32-24-31-23-29(27-11-3-1-4-12-27)19-21-33(31)41-40(32)36-16-7-9-17-37(36)47-41/h1-26,44H/b44-42+,45-26+,46-43+.
What are the key properties of N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide?
N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide has a molecular weight of 633.78 g/mol, XLogP of 11.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide is sourced from PubChem (CID 176853606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).