7-bis(2,6-dimethylphenyl)boranyl-4,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetramethyl-2H-indene-5-carbonitrile

C78H64BN3 — CID 123923749

IUPAC7-bis(2,6-dimethylphenyl)boranyl-4,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetramethyl-2H-indene-5-carbonitrile
SMILESCc1cccc(C)c1B(c1c(C)cccc1C)c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c2c1C(C)(C)CC2(C)C
InChIInChI=1S/C78H64BN3/c1-49-23-21-24-50(2)72(49)79(73-51(3)25-22-26-52(73)4)74-70-71(78(7,8)48-77(70,5)6)75(81-66-39-35-57(53-27-13-9-14-28-53)43-61(66)62-44-58(36-40-67(62)81)54-29-15-10-16-30-54)65(47-80)76(74)82-68-41-37-59(55-31-17-11-18-32-55)45-63(68)64-46-60(38-42-69(64)82)56-33-19-12-20-34-56/h9-46H,48H2,1-8H3
InChIKeyVIADCIYFWDOFHF-UHFFFAOYSA-N
MW1054.20 g/mol
LogP18.13
Rot. Bonds9

About 7-bis(2,6-dimethylphenyl)boranyl-4,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetramethyl-2H-indene-5-carbonitrile

7-bis(2,6-dimethylphenyl)boranyl-4,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetramethyl-2H-indene-5-carbonitrile (PubChem CID 123923749) has the molecular formula C78H64BN3 and a molecular weight of 1054.20 g/mol. Its IUPAC name is 7-bis(2,6-dimethylphenyl)boranyl-4,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetramethyl-2H-indene-5-carbonitrile.

Molecular Properties

Compound Name7-bis(2,6-dimethylphenyl)boranyl-4,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetramethyl-2H-indene-5-carbonitrile
PubChem CID123923749
Molecular FormulaC78H64BN3
Molecular Weight1054.20 g/mol
Exact Mass1053.52
IUPAC Name7-bis(2,6-dimethylphenyl)boranyl-4,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetramethyl-2H-indene-5-carbonitrile
SMILESCc1cccc(C)c1B(c1c(C)cccc1C)c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c2c1C(C)(C)CC2(C)C
InChIInChI=1S/C78H64BN3/c1-49-23-21-24-50(2)72(49)79(73-51(3)25-22-26-52(73)4)74-70-71(78(7,8)48-77(70,5)6)75(81-66-39-35-57(53-27-13-9-14-28-53)43-61(66)62-44-58(36-40-67(62)81)54-29-15-10-16-30-54)65(47-80)76(74)82-68-41-37-59(55-31-17-11-18-32-55)45-63(68)64-46-60(38-42-69(64)82)56-33-19-12-20-34-56/h9-46H,48H2,1-8H3
InChIKeyVIADCIYFWDOFHF-UHFFFAOYSA-N
XLogP18.13
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.20
LogP ≤ 518.13
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

2,5-bis(3,6-dimethylcarbazol-9-yl)-3,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 154601716
2,6-di(carbazol-9-yl)-4-(2,6-dimethylphenyl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 146631082
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
7-(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-2,2-dimethylindene-4,5,6-tricarbonitrile
CID 122609811
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 168845283
6,7-bis(3,7-diphenylphenoxazin-10-yl)-1,1,3,3-tetramethyl-2H-indene-4,5-dicarbonitrile
CID 122609903
5,6,7-tris(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetramethyl-2H-indene-4-carbonitrile
CID 122607612
2,3,5,6-tetrakis(3,6-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 121312232
4-(2-carbazol-9-ylphenyl)-2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)benzonitrile
CID 139507138
4-[3-(4-cyanophenyl)-2,4,6-tris(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 138675036
1,1,3,3-tetramethyl-5,6-bis(6-phenylpyrido[3,4-b]indol-9-yl)-2-benzofuran-4,7-dicarbonitrile
CID 122607642

Frequently Asked Questions

What is the IUPAC name of 7-bis(2,6-dimethylphenyl)boranyl-4,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetramethyl-2H-indene-5-carbonitrile?
The IUPAC name of 7-bis(2,6-dimethylphenyl)boranyl-4,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetramethyl-2H-indene-5-carbonitrile (CID 123923749) is 7-bis(2,6-dimethylphenyl)boranyl-4,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetramethyl-2H-indene-5-carbonitrile.
What is the SMILES notation for 7-bis(2,6-dimethylphenyl)boranyl-4,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetramethyl-2H-indene-5-carbonitrile?
The canonical SMILES for 7-bis(2,6-dimethylphenyl)boranyl-4,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetramethyl-2H-indene-5-carbonitrile is Cc1cccc(C)c1B(c1c(C)cccc1C)c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c2c1C(C)(C)CC2(C)C.
What is the InChIKey of 7-bis(2,6-dimethylphenyl)boranyl-4,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetramethyl-2H-indene-5-carbonitrile?
The InChIKey is VIADCIYFWDOFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H64BN3/c1-49-23-21-24-50(2)72(49)79(73-51(3)25-22-26-52(73)4)74-70-71(78(7,8)48-77(70,5)6)75(81-66-39-35-57(53-27-13-9-14-28-53)43-61(66)62-44-58(36-40-67(62)81)54-29-15-10-16-30-54)65(47-80)76(74)82-68-41-37-59(55-31-17-11-18-32-55)45-63(68)64-46-60(38-42-69(64)82)56-33-19-12-20-34-56/h9-46H,48H2,1-8H3.
What are the key properties of 7-bis(2,6-dimethylphenyl)boranyl-4,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetramethyl-2H-indene-5-carbonitrile?
7-bis(2,6-dimethylphenyl)boranyl-4,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetramethyl-2H-indene-5-carbonitrile has a molecular weight of 1054.20 g/mol, XLogP of 18.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bis(2,6-dimethylphenyl)boranyl-4,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetramethyl-2H-indene-5-carbonitrile is sourced from PubChem (CID 123923749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).