3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline

C74H50N2S — CID 144844370

IUPAC3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline
SMILESC=C/C=C(\C=C1/Cc2ccccc2C12c1ccccc1-c1ccccc12)N(c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4sc5ccccc5c34)cc2)c1
InChIInChI=1S/C74H50N2S/c1-2-18-58(48-56-45-55-21-6-11-28-65(55)74(56)66-29-12-7-24-60(66)61-25-8-13-30-67(61)74)75(57-42-39-50(40-43-57)49-19-4-3-5-20-49)59-23-16-22-53(46-59)51-35-37-52(38-36-51)54-41-44-69-64(47-54)62-26-9-14-31-68(62)76(69)70-32-17-34-72-73(70)63-27-10-15-33-71(63)77-72/h2-44,46-48H,1,45H2/b56-48+,58-18+
InChIKeyCSTRJRBTLONMOC-BCSBYOILSA-N
MW999.29 g/mol
LogP19.86
Rot. Bonds9

About 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline

3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline (PubChem CID 144844370) has the molecular formula C74H50N2S and a molecular weight of 999.29 g/mol. Its IUPAC name is 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline.

Molecular Properties

Compound Name3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline
PubChem CID144844370
Molecular FormulaC74H50N2S
Molecular Weight999.29 g/mol
Exact Mass998.37
IUPAC Name3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline
SMILESC=C/C=C(\C=C1/Cc2ccccc2C12c1ccccc1-c1ccccc12)N(c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4sc5ccccc5c34)cc2)c1
InChIInChI=1S/C74H50N2S/c1-2-18-58(48-56-45-55-21-6-11-28-65(55)74(56)66-29-12-7-24-60(66)61-25-8-13-30-67(61)74)75(57-42-39-50(40-43-57)49-19-4-3-5-20-49)59-23-16-22-53(46-59)51-35-37-52(38-36-51)54-41-44-69-64(47-54)62-26-9-14-31-68(62)76(69)70-32-17-34-72-73(70)63-27-10-15-33-71(63)77-72/h2-44,46-48H,1,45H2/b56-48+,58-18+
InChIKeyCSTRJRBTLONMOC-BCSBYOILSA-N
XLogP19.86
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.29
LogP ≤ 519.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline with MolForge

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Related Compounds

N-[3-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 118086604
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
CID 118086520
9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole
CID 90294485
9-(8-dibenzothiophen-1-yldibenzothiophen-1-yl)-3,6-diphenylcarbazole
CID 170278932
9-[2-(3-dibenzothiophen-1-ylphenyl)phenyl]-3-phenylcarbazole
CID 166037348
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118148116
3-(2-carbazol-9-ylphenyl)-9-dibenzothiophen-1-ylcarbazole
CID 90291756
3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(8-phenyldibenzothiophen-1-yl)carbazole
CID 165095044
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 163752073
9-dibenzothiophen-1-yl-3-[10-(3-phenylphenyl)phenanthren-3-yl]carbazole
CID 167289270
N-[3-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)phenyl]phenyl]-N,9,9-triphenylfluoren-2-amine
CID 118462505
3-(3-anthracen-9-ylphenyl)-9-dibenzothiophen-1-ylcarbazole
CID 90310025

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline?
The IUPAC name of 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline (CID 144844370) is 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline.
What is the SMILES notation for 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline?
The canonical SMILES for 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline is C=C/C=C(\C=C1/Cc2ccccc2C12c1ccccc1-c1ccccc12)N(c1ccc(-c2ccccc2)cc1)c1cccc(-c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3cccc4sc5ccccc5c34)cc2)c1.
What is the InChIKey of 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline?
The InChIKey is CSTRJRBTLONMOC-BCSBYOILSA-N. The full InChI is InChI=1S/C74H50N2S/c1-2-18-58(48-56-45-55-21-6-11-28-65(55)74(56)66-29-12-7-24-60(66)61-25-8-13-30-67(61)74)75(57-42-39-50(40-43-57)49-19-4-3-5-20-49)59-23-16-22-53(46-59)51-35-37-52(38-36-51)54-41-44-69-64(47-54)62-26-9-14-31-68(62)76(69)70-32-17-34-72-73(70)63-27-10-15-33-71(63)77-72/h2-44,46-48H,1,45H2/b56-48+,58-18+.
What are the key properties of 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline?
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline has a molecular weight of 999.29 g/mol, XLogP of 19.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-(4-phenylphenyl)-N-[(1E,2E)-1-spiro[1H-indene-3,9'-fluorene]-2-ylidenepenta-2,4-dien-2-yl]aniline is sourced from PubChem (CID 144844370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).