diphenyl-[5-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzo[b][1]benzoborol-2-yl]borane

C60H40B2N2 — CID 123747231

IUPACdiphenyl-[5-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzo[b][1]benzoborol-2-yl]borane
SMILESc1ccc(B(c2ccccc2)c2ccc3c(c2)-c2ccccc2B3c2cccc(-c3cccc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)c3)c2)cc1
InChIInChI=1S/C60H40B2N2/c1-4-20-43(21-5-1)61(44-22-6-2-7-23-44)46-34-36-55-53(40-46)49-28-10-13-31-54(49)62(55)45-24-16-18-41(38-45)42-19-17-27-48(39-42)63-57-33-15-12-30-52(57)59-58(63)37-35-51-50-29-11-14-32-56(50)64(60(51)59)47-25-8-3-9-26-47/h1-40H
InChIKeyRJGVBVRAMNTDBQ-UHFFFAOYSA-N
MW810.62 g/mol
LogP10.56
Rot. Bonds7

About diphenyl-[5-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzo[b][1]benzoborol-2-yl]borane

diphenyl-[5-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzo[b][1]benzoborol-2-yl]borane (PubChem CID 123747231) has the molecular formula C60H40B2N2 and a molecular weight of 810.62 g/mol. Its IUPAC name is diphenyl-[5-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzo[b][1]benzoborol-2-yl]borane.

Molecular Properties

Compound Namediphenyl-[5-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzo[b][1]benzoborol-2-yl]borane
PubChem CID123747231
Molecular FormulaC60H40B2N2
Molecular Weight810.62 g/mol
Exact Mass810.34
IUPAC Namediphenyl-[5-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzo[b][1]benzoborol-2-yl]borane
SMILESc1ccc(B(c2ccccc2)c2ccc3c(c2)-c2ccccc2B3c2cccc(-c3cccc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)c3)c2)cc1
InChIInChI=1S/C60H40B2N2/c1-4-20-43(21-5-1)61(44-22-6-2-7-23-44)46-34-36-55-53(40-46)49-28-10-13-31-54(49)62(55)45-24-16-18-41(38-45)42-19-17-27-48(39-42)63-57-33-15-12-30-52(57)59-58(63)37-35-51-50-29-11-14-32-56(50)64(60(51)59)47-25-8-3-9-26-47/h1-40H
InChIKeyRJGVBVRAMNTDBQ-UHFFFAOYSA-N
XLogP10.56
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.62
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

12-(4-carbazol-9-ylphenyl)-5-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 134168741
5-phenyl-12-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 153011834
12-(3-phenylphenyl)-5-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598833
5-(3-phenylphenyl)-12-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 126656172
12-[3-(4-carbazol-9-ylphenyl)phenyl]-5-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 134168746
5,12-bis[3-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598848
5-(3-phenylphenyl)-12-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 164847593
5-[9-(9-phenylcarbazol-4-yl)carbazol-4-yl]-12-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 170268286
5-phenyl-12-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]indolo[3,2-c]carbazole
CID 134168773
5-[3-[3-[1-(4,5-diphenyl-1,2,4-triazol-3-yl)carbazol-9-yl]phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 146226899
5-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 139496723
12-(4-phenylphenyl)-5-(3-triphenylen-2-ylphenyl)indolo[3,2-c]carbazole
CID 170676015

Frequently Asked Questions

What is the IUPAC name of diphenyl-[5-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzo[b][1]benzoborol-2-yl]borane?
The IUPAC name of diphenyl-[5-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzo[b][1]benzoborol-2-yl]borane (CID 123747231) is diphenyl-[5-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzo[b][1]benzoborol-2-yl]borane.
What is the SMILES notation for diphenyl-[5-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzo[b][1]benzoborol-2-yl]borane?
The canonical SMILES for diphenyl-[5-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzo[b][1]benzoborol-2-yl]borane is c1ccc(B(c2ccccc2)c2ccc3c(c2)-c2ccccc2B3c2cccc(-c3cccc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)c3)c2)cc1.
What is the InChIKey of diphenyl-[5-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzo[b][1]benzoborol-2-yl]borane?
The InChIKey is RJGVBVRAMNTDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40B2N2/c1-4-20-43(21-5-1)61(44-22-6-2-7-23-44)46-34-36-55-53(40-46)49-28-10-13-31-54(49)62(55)45-24-16-18-41(38-45)42-19-17-27-48(39-42)63-57-33-15-12-30-52(57)59-58(63)37-35-51-50-29-11-14-32-56(50)64(60(51)59)47-25-8-3-9-26-47/h1-40H.
What are the key properties of diphenyl-[5-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzo[b][1]benzoborol-2-yl]borane?
diphenyl-[5-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzo[b][1]benzoborol-2-yl]borane has a molecular weight of 810.62 g/mol, XLogP of 10.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-[5-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzo[b][1]benzoborol-2-yl]borane is sourced from PubChem (CID 123747231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).