8-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[(methylideneamino)methyl]phenyl]dibenzofuran-2-carbonitrile

C39H23N3OS — CID 166988979

IUPAC8-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[(methylideneamino)methyl]phenyl]dibenzofuran-2-carbonitrile
SMILESC=NCc1ccc(-c2ccc3oc4ccc(C#N)cc4c3c2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1
InChIInChI=1S/C39H23N3OS/c1-41-22-24-10-13-26(25-12-17-36-32(20-25)31-18-23(21-40)11-16-35(31)43-36)34(19-24)42-33-8-4-2-6-27(33)29-14-15-30-28-7-3-5-9-37(28)44-39(30)38(29)42/h2-20H,1,22H2
InChIKeyNIXHAOSFEPBZSF-UHFFFAOYSA-N
MW581.70 g/mol
LogP10.79
Rot. Bonds4

About 8-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[(methylideneamino)methyl]phenyl]dibenzofuran-2-carbonitrile

8-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[(methylideneamino)methyl]phenyl]dibenzofuran-2-carbonitrile (PubChem CID 166988979) has the molecular formula C39H23N3OS and a molecular weight of 581.70 g/mol. Its IUPAC name is 8-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[(methylideneamino)methyl]phenyl]dibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name8-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[(methylideneamino)methyl]phenyl]dibenzofuran-2-carbonitrile
PubChem CID166988979
Molecular FormulaC39H23N3OS
Molecular Weight581.70 g/mol
Exact Mass581.16
IUPAC Name8-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[(methylideneamino)methyl]phenyl]dibenzofuran-2-carbonitrile
SMILESC=NCc1ccc(-c2ccc3oc4ccc(C#N)cc4c3c2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1
InChIInChI=1S/C39H23N3OS/c1-41-22-24-10-13-26(25-12-17-36-32(20-25)31-18-23(21-40)11-16-35(31)43-36)34(19-24)42-33-8-4-2-6-27(33)29-14-15-30-28-7-3-5-9-37(28)44-39(30)38(29)42/h2-20H,1,22H2
InChIKeyNIXHAOSFEPBZSF-UHFFFAOYSA-N
XLogP10.79
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

9-(8-dibenzothiophen-4-yldibenzofuran-4-yl)carbazole-3-carbonitrile
CID 147349483
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(8-methanimidoyldibenzofuran-2-yl)benzonitrile
CID 126596638
3-carbazol-9-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 126577540
8-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-cyanophenyl]dibenzofuran-2-carbonitrile
CID 126577735
3-carbazol-9-yl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)benzonitrile
CID 126577608
18-(2-carbazol-9-ylphenyl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene-6-carbonitrile
CID 126582417
8-[2-(3-propylcarbazol-9-yl)phenyl]dibenzofuran-2-carbonitrile
CID 139566029
4-([1]benzofuro[3,2-a]carbazol-12-yl)-3-dibenzofuran-2-ylbenzonitrile
CID 126577754
2-[8-(2-carbazol-9-ylphenyl)dibenzothiophen-2-yl]benzonitrile;9-(2-dibenzofuran-2-ylphenyl)carbazole-4-carbonitrile;9-(2-dibenzothiophen-2-ylphenyl)carbazole-1-carbonitrile;9-(2-dibenzothiophen-2-ylphenyl)carbazole-2-carbonitrile;9-(2-dibenzothiophen-2-ylphenyl)carbazole-4-carbonitrile
CID 159772841
9-(9-dibenzofuran-2-yl-6-phenyldibenzothiophen-4-yl)carbazole-2-carbonitrile
CID 147486433
12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156574969
8-[3-(2-cyanophenyl)-4-dibenzothiophen-4-ylphenyl]dibenzofuran-2-carbonitrile
CID 146355023

Frequently Asked Questions

What is the IUPAC name of 8-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[(methylideneamino)methyl]phenyl]dibenzofuran-2-carbonitrile?
The IUPAC name of 8-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[(methylideneamino)methyl]phenyl]dibenzofuran-2-carbonitrile (CID 166988979) is 8-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[(methylideneamino)methyl]phenyl]dibenzofuran-2-carbonitrile.
What is the SMILES notation for 8-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[(methylideneamino)methyl]phenyl]dibenzofuran-2-carbonitrile?
The canonical SMILES for 8-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[(methylideneamino)methyl]phenyl]dibenzofuran-2-carbonitrile is C=NCc1ccc(-c2ccc3oc4ccc(C#N)cc4c3c2)c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c1.
What is the InChIKey of 8-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[(methylideneamino)methyl]phenyl]dibenzofuran-2-carbonitrile?
The InChIKey is NIXHAOSFEPBZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3OS/c1-41-22-24-10-13-26(25-12-17-36-32(20-25)31-18-23(21-40)11-16-35(31)43-36)34(19-24)42-33-8-4-2-6-27(33)29-14-15-30-28-7-3-5-9-37(28)44-39(30)38(29)42/h2-20H,1,22H2.
What are the key properties of 8-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[(methylideneamino)methyl]phenyl]dibenzofuran-2-carbonitrile?
8-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[(methylideneamino)methyl]phenyl]dibenzofuran-2-carbonitrile has a molecular weight of 581.70 g/mol, XLogP of 10.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[(methylideneamino)methyl]phenyl]dibenzofuran-2-carbonitrile is sourced from PubChem (CID 166988979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).