N'-[(cyclohexa-2,4-dien-1-ylmethylamino)-dibenzofuran-4-ylmethyl]-9-dibenzofuran-4-yldibenzothiophene-2-carboximidamide

C45H33N3O2S — CID 174004648

IUPACN'-[(cyclohexa-2,4-dien-1-ylmethylamino)-dibenzofuran-4-ylmethyl]-9-dibenzofuran-4-yldibenzothiophene-2-carboximidamide
SMILESNC(=NC(NCC1C=CC=CC1)c1cccc2c1oc1ccccc12)c1ccc2sc3cccc(-c4cccc5c4oc4ccccc45)c3c2c1
InChIInChI=1S/C45H33N3O2S/c46-44(48-45(47-26-27-11-2-1-3-12-27)35-19-9-17-33-30-14-5-7-21-38(30)50-43(33)35)28-23-24-39-36(25-28)41-31(15-10-22-40(41)51-39)34-18-8-16-32-29-13-4-6-20-37(29)49-42(32)34/h1-11,13-25,27,45,47H,12,26H2,(H2,46,48)
InChIKeyALNTUOGGDNGAPC-UHFFFAOYSA-N
MW679.85 g/mol
LogP11.65
Rot. Bonds7

About N'-[(cyclohexa-2,4-dien-1-ylmethylamino)-dibenzofuran-4-ylmethyl]-9-dibenzofuran-4-yldibenzothiophene-2-carboximidamide

N'-[(cyclohexa-2,4-dien-1-ylmethylamino)-dibenzofuran-4-ylmethyl]-9-dibenzofuran-4-yldibenzothiophene-2-carboximidamide (PubChem CID 174004648) has the molecular formula C45H33N3O2S and a molecular weight of 679.85 g/mol. Its IUPAC name is N'-[(cyclohexa-2,4-dien-1-ylmethylamino)-dibenzofuran-4-ylmethyl]-9-dibenzofuran-4-yldibenzothiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[(cyclohexa-2,4-dien-1-ylmethylamino)-dibenzofuran-4-ylmethyl]-9-dibenzofuran-4-yldibenzothiophene-2-carboximidamide
PubChem CID174004648
Molecular FormulaC45H33N3O2S
Molecular Weight679.85 g/mol
Exact Mass679.23
IUPAC NameN'-[(cyclohexa-2,4-dien-1-ylmethylamino)-dibenzofuran-4-ylmethyl]-9-dibenzofuran-4-yldibenzothiophene-2-carboximidamide
SMILESNC(=NC(NCC1C=CC=CC1)c1cccc2c1oc1ccccc12)c1ccc2sc3cccc(-c4cccc5c4oc4ccccc45)c3c2c1
InChIInChI=1S/C45H33N3O2S/c46-44(48-45(47-26-27-11-2-1-3-12-27)35-19-9-17-33-30-14-5-7-21-38(30)50-43(33)35)28-23-24-39-36(25-28)41-31(15-10-22-40(41)51-39)34-18-8-16-32-29-13-4-6-20-37(29)49-42(32)34/h1-11,13-25,27,45,47H,12,26H2,(H2,46,48)
InChIKeyALNTUOGGDNGAPC-UHFFFAOYSA-N
XLogP11.65
TPSA76.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.85
LogP ≤ 511.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(9-dibenzofuran-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952912
2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane
CID 146542016
2-dibenzofuran-4-yl-4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050381
2-(2-dibenzofuran-4-yl-6-dibenzothiophen-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402570
5-(9-dibenzofuran-4-yldibenzothiophen-2-yl)-7-phenylindolo[2,3-b]carbazole
CID 170688562
2-(6-dibenzofuran-4-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazine
CID 154949233
2-(4-dibenzofuran-4-ylphenyl)-4-phenyl-6-[8-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 139548908
2-dibenzofuran-4-yl-4-phenyl-6-[8-[3-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134198584
2-[3-(9-dibenzofuran-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377179
N-[4-(2-dibenzofuran-4-ylcyclohexa-2,4-dien-1-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)naphthalen-1-amine
CID 154960964
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90351045
2-dibenzothiophen-2-yl-4-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742461

Frequently Asked Questions

What is the IUPAC name of N'-[(cyclohexa-2,4-dien-1-ylmethylamino)-dibenzofuran-4-ylmethyl]-9-dibenzofuran-4-yldibenzothiophene-2-carboximidamide?
The IUPAC name of N'-[(cyclohexa-2,4-dien-1-ylmethylamino)-dibenzofuran-4-ylmethyl]-9-dibenzofuran-4-yldibenzothiophene-2-carboximidamide (CID 174004648) is N'-[(cyclohexa-2,4-dien-1-ylmethylamino)-dibenzofuran-4-ylmethyl]-9-dibenzofuran-4-yldibenzothiophene-2-carboximidamide.
What is the SMILES notation for N'-[(cyclohexa-2,4-dien-1-ylmethylamino)-dibenzofuran-4-ylmethyl]-9-dibenzofuran-4-yldibenzothiophene-2-carboximidamide?
The canonical SMILES for N'-[(cyclohexa-2,4-dien-1-ylmethylamino)-dibenzofuran-4-ylmethyl]-9-dibenzofuran-4-yldibenzothiophene-2-carboximidamide is NC(=NC(NCC1C=CC=CC1)c1cccc2c1oc1ccccc12)c1ccc2sc3cccc(-c4cccc5c4oc4ccccc45)c3c2c1.
What is the InChIKey of N'-[(cyclohexa-2,4-dien-1-ylmethylamino)-dibenzofuran-4-ylmethyl]-9-dibenzofuran-4-yldibenzothiophene-2-carboximidamide?
The InChIKey is ALNTUOGGDNGAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3O2S/c46-44(48-45(47-26-27-11-2-1-3-12-27)35-19-9-17-33-30-14-5-7-21-38(30)50-43(33)35)28-23-24-39-36(25-28)41-31(15-10-22-40(41)51-39)34-18-8-16-32-29-13-4-6-20-37(29)49-42(32)34/h1-11,13-25,27,45,47H,12,26H2,(H2,46,48).
What are the key properties of N'-[(cyclohexa-2,4-dien-1-ylmethylamino)-dibenzofuran-4-ylmethyl]-9-dibenzofuran-4-yldibenzothiophene-2-carboximidamide?
N'-[(cyclohexa-2,4-dien-1-ylmethylamino)-dibenzofuran-4-ylmethyl]-9-dibenzofuran-4-yldibenzothiophene-2-carboximidamide has a molecular weight of 679.85 g/mol, XLogP of 11.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(cyclohexa-2,4-dien-1-ylmethylamino)-dibenzofuran-4-ylmethyl]-9-dibenzofuran-4-yldibenzothiophene-2-carboximidamide is sourced from PubChem (CID 174004648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).