[4-dibenzothiophen-4-yl-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane

C47H44BNOS — CID 145257254

IUPAC[4-dibenzothiophen-4-yl-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane
SMILESCB(OC(C)(C)C(C)(C)C)c1ccc(-c2cccc3c2sc2ccccc23)c(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)c1
InChIInChI=1S/C47H44BNOS/c1-45(2,3)47(6,7)50-48(8)29-24-25-32(34-19-15-20-35-33-18-11-14-23-43(33)51-44(34)35)41(26-29)49-40-22-13-10-17-31(40)37-27-36-30-16-9-12-21-38(30)46(4,5)39(36)28-42(37)49/h9-28H,1-8H3
InChIKeyQEVLTMVYJSAYJV-UHFFFAOYSA-N
MW681.75 g/mol
LogP12.79
Rot. Bonds5

About [4-dibenzothiophen-4-yl-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane

[4-dibenzothiophen-4-yl-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane (PubChem CID 145257254) has the molecular formula C47H44BNOS and a molecular weight of 681.75 g/mol. Its IUPAC name is [4-dibenzothiophen-4-yl-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane.

Molecular Properties

Compound Name[4-dibenzothiophen-4-yl-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane
PubChem CID145257254
Molecular FormulaC47H44BNOS
Molecular Weight681.75 g/mol
Exact Mass681.32
IUPAC Name[4-dibenzothiophen-4-yl-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane
SMILESCB(OC(C)(C)C(C)(C)C)c1ccc(-c2cccc3c2sc2ccccc23)c(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)c1
InChIInChI=1S/C47H44BNOS/c1-45(2,3)47(6,7)50-48(8)29-24-25-32(34-19-15-20-35-33-18-11-14-23-43(33)51-44(34)35)41(26-29)49-40-22-13-10-17-31(40)37-27-36-30-16-9-12-21-38(30)46(4,5)39(36)28-42(37)49/h9-28H,1-8H3
InChIKeyQEVLTMVYJSAYJV-UHFFFAOYSA-N
XLogP12.79
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.75
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 145257234
5-(6-dibenzothiophen-1-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 146533076
2-(3-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 118013996
5-[6-(2-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 118335098
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 146602380
5-(3-carbazol-9-yl-4-phenylphenyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 126592248
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
7,7-dimethyl-5-(8-methylnaphthalen-1-yl)indeno[2,1-b]carbazole
CID 155130310
2-carbazol-9-yl-5-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)benzene-1,4-dicarbonitrile
CID 121328841
2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-10-(9,9-dimethylfluoren-2-yl)-9,9-dimethylacridine
CID 70936103
5-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 166952811
5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 170279174

Frequently Asked Questions

What is the IUPAC name of [4-dibenzothiophen-4-yl-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane?
The IUPAC name of [4-dibenzothiophen-4-yl-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane (CID 145257254) is [4-dibenzothiophen-4-yl-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane.
What is the SMILES notation for [4-dibenzothiophen-4-yl-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane?
The canonical SMILES for [4-dibenzothiophen-4-yl-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane is CB(OC(C)(C)C(C)(C)C)c1ccc(-c2cccc3c2sc2ccccc23)c(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2ccccc2-4)c1.
What is the InChIKey of [4-dibenzothiophen-4-yl-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane?
The InChIKey is QEVLTMVYJSAYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44BNOS/c1-45(2,3)47(6,7)50-48(8)29-24-25-32(34-19-15-20-35-33-18-11-14-23-43(33)51-44(34)35)41(26-29)49-40-22-13-10-17-31(40)37-27-36-30-16-9-12-21-38(30)46(4,5)39(36)28-42(37)49/h9-28H,1-8H3.
What are the key properties of [4-dibenzothiophen-4-yl-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane?
[4-dibenzothiophen-4-yl-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane has a molecular weight of 681.75 g/mol, XLogP of 12.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-dibenzothiophen-4-yl-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane is sourced from PubChem (CID 145257254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).