1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine

C37H30N2S — CID 88905771

IUPAC1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine
SMILESC=Nc1c(/N=C(\C)c2cccc(-c3cccc4c5c(sc34)C=CCC5)c2)c2cc(C)ccc2c2ccc(C)cc12
InChIInChI=1S/C37H30N2S/c1-22-15-17-28-29-18-16-23(2)20-33(29)36(35(38-4)32(28)19-22)39-24(3)25-9-7-10-26(21-25)27-12-8-13-31-30-11-5-6-14-34(30)40-37(27)31/h6-10,12-21H,4-5,11H2,1-3H3/b39-24+
InChIKeyYAXJNGTZBLOSPY-HZQMBONKSA-N
MW534.73 g/mol
LogP10.92
Rot. Bonds4

About 1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine

1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine (PubChem CID 88905771) has the molecular formula C37H30N2S and a molecular weight of 534.73 g/mol. Its IUPAC name is 1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine.

Molecular Properties

Compound Name1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine
PubChem CID88905771
Molecular FormulaC37H30N2S
Molecular Weight534.73 g/mol
Exact Mass534.21
IUPAC Name1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine
SMILESC=Nc1c(/N=C(\C)c2cccc(-c3cccc4c5c(sc34)C=CCC5)c2)c2cc(C)ccc2c2ccc(C)cc12
InChIInChI=1S/C37H30N2S/c1-22-15-17-28-29-18-16-23(2)20-33(29)36(35(38-4)32(28)19-22)39-24(3)25-9-7-10-26(21-25)27-12-8-13-31-30-11-5-6-14-34(30)40-37(27)31/h6-10,12-21H,4-5,11H2,1-3H3/b39-24+
InChIKeyYAXJNGTZBLOSPY-HZQMBONKSA-N
XLogP10.92
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.73
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[3-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]phenyl]dibenzothiophene
CID 70991547
3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane
CID 145347717
6-(6-fluoranthen-2-ylnaphthalen-2-yl)-1,2-dihydrodibenzothiophene
CID 166954900
6-[10-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]-1,2-dihydrodibenzothiophene
CID 88562000
6-methyl-1,2-dihydrotriphenylene
CID 123255484
21-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142569556
N-[3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-2-methyl-6-[4-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]methanimine;ethane;9-(4-ethylphenyl)-1,2-dihydrocarbazole
CID 144624109
11-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 169038040
7-methyl-1,2-dihydrodibenzothiophene;(3Z)-penta-1,3-diene
CID 142560896
1-(8,9-dihydrodibenzothiophen-4-yl)-N-[(1E)-2-[6-[6-(9H-fluoren-1-yl)-3-pyridinyl]naphthalen-1-yl]buta-1,3-dienyl]ethanimine
CID 137383865
21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene
CID 142289844
8,9-dihydrodibenzothiophene-3,4-diamine
CID 70651864

Frequently Asked Questions

What is the IUPAC name of 1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine?
The IUPAC name of 1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine (CID 88905771) is 1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine.
What is the SMILES notation for 1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine?
The canonical SMILES for 1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine is C=Nc1c(/N=C(\C)c2cccc(-c3cccc4c5c(sc34)C=CCC5)c2)c2cc(C)ccc2c2ccc(C)cc12.
What is the InChIKey of 1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine?
The InChIKey is YAXJNGTZBLOSPY-HZQMBONKSA-N. The full InChI is InChI=1S/C37H30N2S/c1-22-15-17-28-29-18-16-23(2)20-33(29)36(35(38-4)32(28)19-22)39-24(3)25-9-7-10-26(21-25)27-12-8-13-31-30-11-5-6-14-34(30)40-37(27)31/h6-10,12-21H,4-5,11H2,1-3H3/b39-24+.
What are the key properties of 1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine?
1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine has a molecular weight of 534.73 g/mol, XLogP of 10.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine is sourced from PubChem (CID 88905771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).