[(1E)-1-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-diphenyl-(4-phenylphenyl)silane

C69H49NSSi — CID 176760293

IUPAC[(1E)-1-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-diphenyl-(4-phenylphenyl)silane
SMILESC=C/C=C(\C1=C(C)C2c3ccccc3C1c1c2cccc1-n1c2ccccc2c2cc(-c3ccc4sc5ccccc5c4c3)ccc21)[Si](c1ccccc1)(c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C69H49NSSi/c1-3-20-65(72(50-23-9-5-10-24-50,51-25-11-6-12-26-51)52-39-35-47(36-40-52)46-21-7-4-8-22-46)67-45(2)66-55-29-13-14-30-56(55)69(67)68-57(66)31-19-33-62(68)70-60-32-17-15-27-53(60)58-43-48(37-41-61(58)70)49-38-42-64-59(44-49)54-28-16-18-34-63(54)71-64/h3-44,66,69H,1H2,2H3/b65-20+
InChIKeyAMWNBNYOPQYCMK-OXWXNOLNSA-N
MW952.31 g/mol
LogP16.21
Rot. Bonds9

About [(1E)-1-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-diphenyl-(4-phenylphenyl)silane

[(1E)-1-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-diphenyl-(4-phenylphenyl)silane (PubChem CID 176760293) has the molecular formula C69H49NSSi and a molecular weight of 952.31 g/mol. Its IUPAC name is [(1E)-1-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-diphenyl-(4-phenylphenyl)silane.

Molecular Properties

Compound Name[(1E)-1-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-diphenyl-(4-phenylphenyl)silane
PubChem CID176760293
Molecular FormulaC69H49NSSi
Molecular Weight952.31 g/mol
Exact Mass951.34
IUPAC Name[(1E)-1-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-diphenyl-(4-phenylphenyl)silane
SMILESC=C/C=C(\C1=C(C)C2c3ccccc3C1c1c2cccc1-n1c2ccccc2c2cc(-c3ccc4sc5ccccc5c4c3)ccc21)[Si](c1ccccc1)(c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C69H49NSSi/c1-3-20-65(72(50-23-9-5-10-24-50,51-25-11-6-12-26-51)52-39-35-47(36-40-52)46-21-7-4-8-22-46)67-45(2)66-55-29-13-14-30-56(55)69(67)68-57(66)31-19-33-62(68)70-60-32-17-15-27-53(60)58-43-48(37-41-61(58)70)49-38-42-64-59(44-49)54-28-16-18-34-63(54)71-64/h3-44,66,69H,1H2,2H3/b65-20+
InChIKeyAMWNBNYOPQYCMK-OXWXNOLNSA-N
XLogP16.21
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.31
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(1E)-1-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-(2,3,4,5,6-pentadeuteriophenyl)-diphenylsilane
CID 176760249
[13-(3-dibenzothiophen-2-ylcarbazol-9-yl)-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-bis[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-phenylsilane
CID 164844943
9-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 146725670
[13-[3-[2,6-bis(3-triphenylsilylphenyl)phenyl]carbazol-9-yl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-diphenyl-(4-phenylphenyl)silane
CID 164844831
9-(8-dibenzothiophen-3-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 147466855
9-[2-(3-dibenzothiophen-2-ylphenyl)phenyl]-3,6-bis(4-phenylphenyl)carbazole
CID 166037170
9-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-3-(3-phenylphenyl)carbazole
CID 163975488
3-(6-carbazol-9-yl-8-phenyldibenzothiophen-2-yl)-9-dibenzothiophen-4-ylcarbazole
CID 58059112
3,6-di(carbazol-9-yl)-9-dibenzothiophen-2-ylcarbazole;3,6-di(carbazol-9-yl)-9-dibenzothiophen-4-ylcarbazole;3,6-di(carbazol-9-yl)-9-(8-phenyldibenzothiophen-2-yl)carbazole
CID 159252126
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)phenyl]carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158199615
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
[13-[3-[2,6-di(dibenzofuran-2-yl)phenyl]carbazol-9-yl]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-diphenyl-(3-phenylphenyl)silane
CID 164844857

Frequently Asked Questions

What is the IUPAC name of [(1E)-1-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-diphenyl-(4-phenylphenyl)silane?
The IUPAC name of [(1E)-1-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-diphenyl-(4-phenylphenyl)silane (CID 176760293) is [(1E)-1-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-diphenyl-(4-phenylphenyl)silane.
What is the SMILES notation for [(1E)-1-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-diphenyl-(4-phenylphenyl)silane?
The canonical SMILES for [(1E)-1-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-diphenyl-(4-phenylphenyl)silane is C=C/C=C(\C1=C(C)C2c3ccccc3C1c1c2cccc1-n1c2ccccc2c2cc(-c3ccc4sc5ccccc5c4c3)ccc21)[Si](c1ccccc1)(c1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(1E)-1-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-diphenyl-(4-phenylphenyl)silane?
The InChIKey is AMWNBNYOPQYCMK-OXWXNOLNSA-N. The full InChI is InChI=1S/C69H49NSSi/c1-3-20-65(72(50-23-9-5-10-24-50,51-25-11-6-12-26-51)52-39-35-47(36-40-52)46-21-7-4-8-22-46)67-45(2)66-55-29-13-14-30-56(55)69(67)68-57(66)31-19-33-62(68)70-60-32-17-15-27-53(60)58-43-48(37-41-61(58)70)49-38-42-64-59(44-49)54-28-16-18-34-63(54)71-64/h3-44,66,69H,1H2,2H3/b65-20+.
What are the key properties of [(1E)-1-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-diphenyl-(4-phenylphenyl)silane?
[(1E)-1-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-diphenyl-(4-phenylphenyl)silane has a molecular weight of 952.31 g/mol, XLogP of 16.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)-16-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13,15-heptaenyl]buta-1,3-dienyl]-diphenyl-(4-phenylphenyl)silane is sourced from PubChem (CID 176760293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).