ethane;2-methyl-3-(2-methyldibenzothiophen-3-yl)-9-phenylcarbazole;(Z)-2-methyl-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine

C53H48N2S — CID 144705117

IUPACethane;2-methyl-3-(2-methyldibenzothiophen-3-yl)-9-phenylcarbazole;(Z)-2-methyl-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine
SMILESC=C(/N=C(C(/C)=C\C)\c1ccccc1)c1ccccc1.CC.Cc1cc2c(cc1-c1cc3c4ccccc4n(-c4ccccc4)c3cc1C)sc1ccccc12
InChIInChI=1S/C32H23NS.C19H19N.C2H6/c1-20-16-28-24-13-7-9-15-31(24)34-32(28)19-26(20)25-18-27-23-12-6-8-14-29(23)33(30(27)17-21(25)2)22-10-4-3-5-11-22;1-4-15(2)19(18-13-9-6-10-14-18)20-16(3)17-11-7-5-8-12-17;1-2/h3-19H,1-2H3;4-14H,3H2,1-2H3;1-2H3/b;15-4-,20-19-;
InChIKeyLCJXYIGWKUGASR-JDMAIOAFSA-N
MW745.05 g/mol
LogP15.57
Rot. Bonds6

About ethane;2-methyl-3-(2-methyldibenzothiophen-3-yl)-9-phenylcarbazole;(Z)-2-methyl-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine

ethane;2-methyl-3-(2-methyldibenzothiophen-3-yl)-9-phenylcarbazole;(Z)-2-methyl-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine (PubChem CID 144705117) has the molecular formula C53H48N2S and a molecular weight of 745.05 g/mol. Its IUPAC name is ethane;2-methyl-3-(2-methyldibenzothiophen-3-yl)-9-phenylcarbazole;(Z)-2-methyl-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine.

Molecular Properties

Compound Nameethane;2-methyl-3-(2-methyldibenzothiophen-3-yl)-9-phenylcarbazole;(Z)-2-methyl-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine
PubChem CID144705117
Molecular FormulaC53H48N2S
Molecular Weight745.05 g/mol
Exact Mass744.35
IUPAC Nameethane;2-methyl-3-(2-methyldibenzothiophen-3-yl)-9-phenylcarbazole;(Z)-2-methyl-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine
SMILESC=C(/N=C(C(/C)=C\C)\c1ccccc1)c1ccccc1.CC.Cc1cc2c(cc1-c1cc3c4ccccc4n(-c4ccccc4)c3cc1C)sc1ccccc12
InChIInChI=1S/C32H23NS.C19H19N.C2H6/c1-20-16-28-24-13-7-9-15-31(24)34-32(28)19-26(20)25-18-27-23-12-6-8-14-29(23)33(30(27)17-21(25)2)22-10-4-3-5-11-22;1-4-15(2)19(18-13-9-6-10-14-18)20-16(3)17-11-7-5-8-12-17;1-2/h3-19H,1-2H3;4-14H,3H2,1-2H3;1-2H3/b;15-4-,20-19-;
InChIKeyLCJXYIGWKUGASR-JDMAIOAFSA-N
XLogP15.57
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.05
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole
CID 89472332
dibenzothiophene;9-phenylcarbazole
CID 142415981
7-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 118503110
10-(5,7-diphenylindolo[2,3-b]carbazol-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 134223312
7-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193393
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
2-dibenzothiophen-2-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 166009400
10-(9-phenylcarbazol-3-yl)-7-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 160787122
3-dibenzothiophen-3-yl-9-phenylcarbazole
CID 121324897
3-dibenzothiophen-4-yl-2-methyl-9-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 87171646
7-phenyl-9-(7-phenyl-[1]benzothiolo[2,3-b]carbazol-10-yl)-[1]benzothiolo[2,3-b]carbazole
CID 134223431
3-dibenzothiophen-2-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 166009509

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-3-(2-methyldibenzothiophen-3-yl)-9-phenylcarbazole;(Z)-2-methyl-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine?
The IUPAC name of ethane;2-methyl-3-(2-methyldibenzothiophen-3-yl)-9-phenylcarbazole;(Z)-2-methyl-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine (CID 144705117) is ethane;2-methyl-3-(2-methyldibenzothiophen-3-yl)-9-phenylcarbazole;(Z)-2-methyl-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine.
What is the SMILES notation for ethane;2-methyl-3-(2-methyldibenzothiophen-3-yl)-9-phenylcarbazole;(Z)-2-methyl-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine?
The canonical SMILES for ethane;2-methyl-3-(2-methyldibenzothiophen-3-yl)-9-phenylcarbazole;(Z)-2-methyl-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine is C=C(/N=C(C(/C)=C\C)\c1ccccc1)c1ccccc1.CC.Cc1cc2c(cc1-c1cc3c4ccccc4n(-c4ccccc4)c3cc1C)sc1ccccc12.
What is the InChIKey of ethane;2-methyl-3-(2-methyldibenzothiophen-3-yl)-9-phenylcarbazole;(Z)-2-methyl-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine?
The InChIKey is LCJXYIGWKUGASR-JDMAIOAFSA-N. The full InChI is InChI=1S/C32H23NS.C19H19N.C2H6/c1-20-16-28-24-13-7-9-15-31(24)34-32(28)19-26(20)25-18-27-23-12-6-8-14-29(23)33(30(27)17-21(25)2)22-10-4-3-5-11-22;1-4-15(2)19(18-13-9-6-10-14-18)20-16(3)17-11-7-5-8-12-17;1-2/h3-19H,1-2H3;4-14H,3H2,1-2H3;1-2H3/b;15-4-,20-19-;.
What are the key properties of ethane;2-methyl-3-(2-methyldibenzothiophen-3-yl)-9-phenylcarbazole;(Z)-2-methyl-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine?
ethane;2-methyl-3-(2-methyldibenzothiophen-3-yl)-9-phenylcarbazole;(Z)-2-methyl-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine has a molecular weight of 745.05 g/mol, XLogP of 15.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-3-(2-methyldibenzothiophen-3-yl)-9-phenylcarbazole;(Z)-2-methyl-1-phenyl-N-(1-phenylethenyl)but-2-en-1-imine is sourced from PubChem (CID 144705117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).