N'-[C-cyclohexa-1,5-dien-1-yl-N-(cyclohexa-2,4-dien-1-ylmethyl)carbonimidoyl]-4-[(6S)-5,6-dihydrophenanthridin-6-yl]-6-phenyl-3,4-dihydrodibenzothiophene-2-carboximidamide

C46H40N4S — CID 154955584

IUPACN'-[C-cyclohexa-1,5-dien-1-yl-N-(cyclohexa-2,4-dien-1-ylmethyl)carbonimidoyl]-4-[(6S)-5,6-dihydrophenanthridin-6-yl]-6-phenyl-3,4-dihydrodibenzothiophene-2-carboximidamide
SMILESN/C(=N\C(=N\CC1C=CC=CC1)C1=CCCC=C1)C1=Cc2c(sc3c(-c4ccccc4)cccc23)C([C@@H]2Nc3ccccc3-c3ccccc32)C1
InChIInChI=1S/C46H40N4S/c47-45(50-46(32-19-8-3-9-20-32)48-29-30-15-4-1-5-16-30)33-27-39-38-25-14-24-34(31-17-6-2-7-18-31)43(38)51-44(39)40(28-33)42-37-23-11-10-21-35(37)36-22-12-13-26-41(36)49-42/h1-2,4-8,10-15,17-27,30,40,42,49H,3,9,16,28-29H2,(H2,47,48,50)/t30?,40?,42-/m1/s1
InChIKeyJZGCHXZBGAJDFF-JPDSHEKPSA-N
MW680.92 g/mol
LogP11.44
Rot. Bonds6

About N'-[C-cyclohexa-1,5-dien-1-yl-N-(cyclohexa-2,4-dien-1-ylmethyl)carbonimidoyl]-4-[(6S)-5,6-dihydrophenanthridin-6-yl]-6-phenyl-3,4-dihydrodibenzothiophene-2-carboximidamide

N'-[C-cyclohexa-1,5-dien-1-yl-N-(cyclohexa-2,4-dien-1-ylmethyl)carbonimidoyl]-4-[(6S)-5,6-dihydrophenanthridin-6-yl]-6-phenyl-3,4-dihydrodibenzothiophene-2-carboximidamide (PubChem CID 154955584) has the molecular formula C46H40N4S and a molecular weight of 680.92 g/mol. Its IUPAC name is N'-[C-cyclohexa-1,5-dien-1-yl-N-(cyclohexa-2,4-dien-1-ylmethyl)carbonimidoyl]-4-[(6S)-5,6-dihydrophenanthridin-6-yl]-6-phenyl-3,4-dihydrodibenzothiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[C-cyclohexa-1,5-dien-1-yl-N-(cyclohexa-2,4-dien-1-ylmethyl)carbonimidoyl]-4-[(6S)-5,6-dihydrophenanthridin-6-yl]-6-phenyl-3,4-dihydrodibenzothiophene-2-carboximidamide
PubChem CID154955584
Molecular FormulaC46H40N4S
Molecular Weight680.92 g/mol
Exact Mass680.30
IUPAC NameN'-[C-cyclohexa-1,5-dien-1-yl-N-(cyclohexa-2,4-dien-1-ylmethyl)carbonimidoyl]-4-[(6S)-5,6-dihydrophenanthridin-6-yl]-6-phenyl-3,4-dihydrodibenzothiophene-2-carboximidamide
SMILESN/C(=N\C(=N\CC1C=CC=CC1)C1=CCCC=C1)C1=Cc2c(sc3c(-c4ccccc4)cccc23)C([C@@H]2Nc3ccccc3-c3ccccc32)C1
InChIInChI=1S/C46H40N4S/c47-45(50-46(32-19-8-3-9-20-32)48-29-30-15-4-1-5-16-30)33-27-39-38-25-14-24-34(31-17-6-2-7-18-31)43(38)51-44(39)40(28-33)42-37-23-11-10-21-35(37)36-22-12-13-26-41(36)49-42/h1-2,4-8,10-15,17-27,30,40,42,49H,3,9,16,28-29H2,(H2,47,48,50)/t30?,40?,42-/m1/s1
InChIKeyJZGCHXZBGAJDFF-JPDSHEKPSA-N
XLogP11.44
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.92
LogP ≤ 511.44
H-Bond Donors ≤ 52
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-[amino(cyclohexa-1,3-dien-1-yl)methylidene]-N'-(cyclohexa-2,4-dien-1-ylmethyl)-4-dibenzofuran-3-yl-2,3-dimethylbenzenecarboximidamide
CID 163445352
N'-(C-cyclohexa-1,5-dien-1-yl-N-methylcarbonimidoyl)benzenecarboximidamide
CID 145365910
N-methylidene-N'-[[3-[2-[2-(3-phenylnaphthalen-2-yl)phenyl]phenyl]phenyl]methyl]cyclohexa-1,5-diene-1-carboximidamide
CID 174316786
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892
(3E,5E)-4-(6b,7-dihydrofluoranthen-3-yl)-N'-(N-benzyl-C-phenylcarbonimidoyl)-2-methylidene-8,9-dihydro-7H-1-benzoxonine-6-carboximidamide
CID 170244145
N-[amino-[3-[4-(4-cyanocyclohexa-2,4-dien-1-yl)-8-phenyldibenzothiophen-1-yl]cyclohexa-1,3-dien-1-yl]methylidene]-N'-benzylbenzenecarboximidamide
CID 153340681
3-[3-[3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)carbazol-9-yl]phenyl]-N'-[(Z)-cyclohexa-1,5-dien-1-yl-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]cyclohexa-1,3-diene-1-carboximidamide
CID 70812909
9-(5-cyclohexa-1,5-dien-1-yl-3-cyclohexa-2,4-dien-1-ylcyclohexa-1,3-dien-1-yl)-10-phenylanthracene
CID 123534233
4-[4-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]dibenzothiophene
CID 139307562
6-[4-[6-[4-(6,7-dihydrodibenzothiophen-4-yl)phenyl]-4-phenyl-1,2-dihydropyrimidin-2-yl]phenyl]-4a,5-dihydro-[1]benzothiolo[3,2-c]quinoline
CID 155019037
7-bromo-24-(cyclohexa-2,4-dien-1-ylmethyl)-21-dibenzothiophen-4-yl-24-methyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-2(10),4(9),5,7,11(16),12,18(23),19,21-nonaene
CID 163668675
N'-[(cyclohexa-2,4-dien-1-ylmethylamino)-dibenzofuran-4-ylmethyl]-9-dibenzofuran-4-yldibenzothiophene-2-carboximidamide
CID 174004648

Frequently Asked Questions

What is the IUPAC name of N'-[C-cyclohexa-1,5-dien-1-yl-N-(cyclohexa-2,4-dien-1-ylmethyl)carbonimidoyl]-4-[(6S)-5,6-dihydrophenanthridin-6-yl]-6-phenyl-3,4-dihydrodibenzothiophene-2-carboximidamide?
The IUPAC name of N'-[C-cyclohexa-1,5-dien-1-yl-N-(cyclohexa-2,4-dien-1-ylmethyl)carbonimidoyl]-4-[(6S)-5,6-dihydrophenanthridin-6-yl]-6-phenyl-3,4-dihydrodibenzothiophene-2-carboximidamide (CID 154955584) is N'-[C-cyclohexa-1,5-dien-1-yl-N-(cyclohexa-2,4-dien-1-ylmethyl)carbonimidoyl]-4-[(6S)-5,6-dihydrophenanthridin-6-yl]-6-phenyl-3,4-dihydrodibenzothiophene-2-carboximidamide.
What is the SMILES notation for N'-[C-cyclohexa-1,5-dien-1-yl-N-(cyclohexa-2,4-dien-1-ylmethyl)carbonimidoyl]-4-[(6S)-5,6-dihydrophenanthridin-6-yl]-6-phenyl-3,4-dihydrodibenzothiophene-2-carboximidamide?
The canonical SMILES for N'-[C-cyclohexa-1,5-dien-1-yl-N-(cyclohexa-2,4-dien-1-ylmethyl)carbonimidoyl]-4-[(6S)-5,6-dihydrophenanthridin-6-yl]-6-phenyl-3,4-dihydrodibenzothiophene-2-carboximidamide is N/C(=N\C(=N\CC1C=CC=CC1)C1=CCCC=C1)C1=Cc2c(sc3c(-c4ccccc4)cccc23)C([C@@H]2Nc3ccccc3-c3ccccc32)C1.
What is the InChIKey of N'-[C-cyclohexa-1,5-dien-1-yl-N-(cyclohexa-2,4-dien-1-ylmethyl)carbonimidoyl]-4-[(6S)-5,6-dihydrophenanthridin-6-yl]-6-phenyl-3,4-dihydrodibenzothiophene-2-carboximidamide?
The InChIKey is JZGCHXZBGAJDFF-JPDSHEKPSA-N. The full InChI is InChI=1S/C46H40N4S/c47-45(50-46(32-19-8-3-9-20-32)48-29-30-15-4-1-5-16-30)33-27-39-38-25-14-24-34(31-17-6-2-7-18-31)43(38)51-44(39)40(28-33)42-37-23-11-10-21-35(37)36-22-12-13-26-41(36)49-42/h1-2,4-8,10-15,17-27,30,40,42,49H,3,9,16,28-29H2,(H2,47,48,50)/t30?,40?,42-/m1/s1.
What are the key properties of N'-[C-cyclohexa-1,5-dien-1-yl-N-(cyclohexa-2,4-dien-1-ylmethyl)carbonimidoyl]-4-[(6S)-5,6-dihydrophenanthridin-6-yl]-6-phenyl-3,4-dihydrodibenzothiophene-2-carboximidamide?
N'-[C-cyclohexa-1,5-dien-1-yl-N-(cyclohexa-2,4-dien-1-ylmethyl)carbonimidoyl]-4-[(6S)-5,6-dihydrophenanthridin-6-yl]-6-phenyl-3,4-dihydrodibenzothiophene-2-carboximidamide has a molecular weight of 680.92 g/mol, XLogP of 11.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[C-cyclohexa-1,5-dien-1-yl-N-(cyclohexa-2,4-dien-1-ylmethyl)carbonimidoyl]-4-[(6S)-5,6-dihydrophenanthridin-6-yl]-6-phenyl-3,4-dihydrodibenzothiophene-2-carboximidamide is sourced from PubChem (CID 154955584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).