N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide

C45H29N3OS — CID 156643465

IUPACN-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cccc2oc3ccc(-c4cccc5sc6c(-c7ccccc7)cccc6c45)cc3c12)c1ccccc1)c1ccccc1
InChIInChI=1S/C45H29N3OS/c46-44(30-15-6-2-7-16-30)48-45(31-17-8-3-9-18-31)47-28-33-19-10-23-39-41(33)37-27-32(25-26-38(37)49-39)34-20-12-24-40-42(34)36-22-11-21-35(43(36)50-40)29-13-4-1-5-14-29/h1-28,46H/b46-44+,47-28+,48-45+
InChIKeyCAWZVBXHDFRFCC-DMSGFAHLSA-N
MW659.81 g/mol
LogP12.18
Rot. Bonds5

About N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide

N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide (PubChem CID 156643465) has the molecular formula C45H29N3OS and a molecular weight of 659.81 g/mol. Its IUPAC name is N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide
PubChem CID156643465
Molecular FormulaC45H29N3OS
Molecular Weight659.81 g/mol
Exact Mass659.20
IUPAC NameN-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1cccc2oc3ccc(-c4cccc5sc6c(-c7ccccc7)cccc6c45)cc3c12)c1ccccc1)c1ccccc1
InChIInChI=1S/C45H29N3OS/c46-44(30-15-6-2-7-16-30)48-45(31-17-8-3-9-18-31)47-28-33-19-10-23-39-41(33)37-27-32(25-26-38(37)49-39)34-20-12-24-40-42(34)36-22-11-21-35(43(36)50-40)29-13-4-1-5-14-29/h1-28,46H/b46-44+,47-28+,48-45+
InChIKeyCAWZVBXHDFRFCC-DMSGFAHLSA-N
XLogP12.18
TPSA61.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.81
LogP ≤ 512.18
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

[8-(9-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methanimine
CID 156643036
N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide
CID 177256907
N-[[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]methylidene]-3-phenylbenzenecarboximidamide
CID 156643402
N'-(benzenecarboximidoyl)-3-[8-[2-(2-phenylphenyl)phenyl]dibenzofuran-1-yl]benzenecarboximidamide
CID 145447845
N'-(benzenecarboximidoyl)-4-(4-cyanophenyl)-N-[[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]methylidene]benzenecarboximidamide
CID 163703130
N-[[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzofuran-1-yl]dibenzofuran-1-yl]methylideneamino]-(3-phenylphenyl)methylidene]-3-phenylbenzenecarboximidamide
CID 156642941
N'-(benzenecarboximidoyl)-N-benzylidene-9-[8-(2-phenylanilino)dibenzothiophen-2-yl]dibenzofuran-4-carboximidamide
CID 169010683
N'-(benzenecarboximidoyl)-3-(5-dibenzofuran-2-yltriphenylen-2-yl)-N-methylidenebenzenecarboximidamide
CID 145452775
N-[(2E)-1-[[8-[6-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]dibenzothiophen-1-yl]dibenzofuran-1-yl]methylideneamino]-2-ethenylpenta-2,4-dienylidene]-3-cyclohexa-1,5-dien-1-ylbenzenecarboximidamide
CID 156643078
N'-(benzenecarboximidoyl)-N-[(9-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)methylidene]-4-(4-phenylphenyl)benzenecarboximidamide
CID 170248532
N-[(3-dibenzofuran-4-ylphenyl)methylidene]-N'-(3-phenylbenzenecarboximidoyl)dibenzofuran-1-carboximidamide
CID 176837498
2-dibenzofuran-2-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazine
CID 155050287

Frequently Asked Questions

What is the IUPAC name of N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide?
The IUPAC name of N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide (CID 156643465) is N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide.
What is the SMILES notation for N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide?
The canonical SMILES for N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide is [H]/N=C(/N=C(/N=C/c1cccc2oc3ccc(-c4cccc5sc6c(-c7ccccc7)cccc6c45)cc3c12)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide?
The InChIKey is CAWZVBXHDFRFCC-DMSGFAHLSA-N. The full InChI is InChI=1S/C45H29N3OS/c46-44(30-15-6-2-7-16-30)48-45(31-17-8-3-9-18-31)47-28-33-19-10-23-39-41(33)37-27-32(25-26-38(37)49-39)34-20-12-24-40-42(34)36-22-11-21-35(43(36)50-40)29-13-4-1-5-14-29/h1-28,46H/b46-44+,47-28+,48-45+.
What are the key properties of N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide?
N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide has a molecular weight of 659.81 g/mol, XLogP of 12.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide is sourced from PubChem (CID 156643465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).