5,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-7-(1,3,7,9-tetramethylbenzo[b][1,4]benzoxaborinin-10-yl)-2H-indene-4-carbonitrile

C74H50BF4N3O — CID 123578963

IUPAC5,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-7-(1,3,7,9-tetramethylbenzo[b][1,4]benzoxaborinin-10-yl)-2H-indene-4-carbonitrile
SMILESCc1cc(C)c2c(c1)Oc1cc(C)cc(C)c1B2c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c2c1C(F)(F)CC2(F)F
InChIInChI=1S/C74H50BF4N3O/c1-43-33-45(3)68-64(35-43)83-65-36-44(2)34-46(4)69(65)75(68)70-67-66(73(76,77)42-74(67,78)79)59(41-80)71(81-60-29-25-51(47-17-9-5-10-18-47)37-55(60)56-38-52(26-30-61(56)81)48-19-11-6-12-20-48)72(70)82-62-31-27-53(49-21-13-7-14-22-49)39-57(62)58-40-54(28-32-63(58)82)50-23-15-8-16-24-50/h5-40H,42H2,1-4H3
InChIKeyISOMJNBYFUUYPP-UHFFFAOYSA-N
MW1084.04 g/mol
LogP17.86
Rot. Bonds7

About 5,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-7-(1,3,7,9-tetramethylbenzo[b][1,4]benzoxaborinin-10-yl)-2H-indene-4-carbonitrile

5,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-7-(1,3,7,9-tetramethylbenzo[b][1,4]benzoxaborinin-10-yl)-2H-indene-4-carbonitrile (PubChem CID 123578963) has the molecular formula C74H50BF4N3O and a molecular weight of 1084.04 g/mol. Its IUPAC name is 5,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-7-(1,3,7,9-tetramethylbenzo[b][1,4]benzoxaborinin-10-yl)-2H-indene-4-carbonitrile.

Molecular Properties

Compound Name5,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-7-(1,3,7,9-tetramethylbenzo[b][1,4]benzoxaborinin-10-yl)-2H-indene-4-carbonitrile
PubChem CID123578963
Molecular FormulaC74H50BF4N3O
Molecular Weight1084.04 g/mol
Exact Mass1083.40
IUPAC Name5,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-7-(1,3,7,9-tetramethylbenzo[b][1,4]benzoxaborinin-10-yl)-2H-indene-4-carbonitrile
SMILESCc1cc(C)c2c(c1)Oc1cc(C)cc(C)c1B2c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c2c1C(F)(F)CC2(F)F
InChIInChI=1S/C74H50BF4N3O/c1-43-33-45(3)68-64(35-43)83-65-36-44(2)34-46(4)69(65)75(68)70-67-66(73(76,77)42-74(67,78)79)59(41-80)71(81-60-29-25-51(47-17-9-5-10-18-47)37-55(60)56-38-52(26-30-61(56)81)48-19-11-6-12-20-48)72(70)82-62-31-27-53(49-21-13-7-14-22-49)39-57(62)58-40-54(28-32-63(58)82)50-23-15-8-16-24-50/h5-40H,42H2,1-4H3
InChIKeyISOMJNBYFUUYPP-UHFFFAOYSA-N
XLogP17.86
TPSA42.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.04
LogP ≤ 517.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-7-(1,3,7,9-tetramethylbenzo[b][1,4]benzoxaborinin-10-yl)-2H-indene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-7-(1,3,7,9-tetramethylbenzo[b][1,4]benzoxaborinin-10-yl)-2H-indene-4-carbonitrile?
The IUPAC name of 5,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-7-(1,3,7,9-tetramethylbenzo[b][1,4]benzoxaborinin-10-yl)-2H-indene-4-carbonitrile (CID 123578963) is 5,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-7-(1,3,7,9-tetramethylbenzo[b][1,4]benzoxaborinin-10-yl)-2H-indene-4-carbonitrile.
What is the SMILES notation for 5,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-7-(1,3,7,9-tetramethylbenzo[b][1,4]benzoxaborinin-10-yl)-2H-indene-4-carbonitrile?
The canonical SMILES for 5,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-7-(1,3,7,9-tetramethylbenzo[b][1,4]benzoxaborinin-10-yl)-2H-indene-4-carbonitrile is Cc1cc(C)c2c(c1)Oc1cc(C)cc(C)c1B2c1c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c(C#N)c2c1C(F)(F)CC2(F)F.
What is the InChIKey of 5,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-7-(1,3,7,9-tetramethylbenzo[b][1,4]benzoxaborinin-10-yl)-2H-indene-4-carbonitrile?
The InChIKey is ISOMJNBYFUUYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H50BF4N3O/c1-43-33-45(3)68-64(35-43)83-65-36-44(2)34-46(4)69(65)75(68)70-67-66(73(76,77)42-74(67,78)79)59(41-80)71(81-60-29-25-51(47-17-9-5-10-18-47)37-55(60)56-38-52(26-30-61(56)81)48-19-11-6-12-20-48)72(70)82-62-31-27-53(49-21-13-7-14-22-49)39-57(62)58-40-54(28-32-63(58)82)50-23-15-8-16-24-50/h5-40H,42H2,1-4H3.
What are the key properties of 5,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-7-(1,3,7,9-tetramethylbenzo[b][1,4]benzoxaborinin-10-yl)-2H-indene-4-carbonitrile?
5,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-7-(1,3,7,9-tetramethylbenzo[b][1,4]benzoxaborinin-10-yl)-2H-indene-4-carbonitrile has a molecular weight of 1084.04 g/mol, XLogP of 17.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(3,6-diphenylcarbazol-9-yl)-1,1,3,3-tetrafluoro-7-(1,3,7,9-tetramethylbenzo[b][1,4]benzoxaborinin-10-yl)-2H-indene-4-carbonitrile is sourced from PubChem (CID 123578963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).