2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile

C96H79N5 — CID 139507170

IUPAC2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1c(C#N)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c1-n1c2ccccc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C96H79N5/c1-92(2,3)57-44-48-82-69(52-57)63-30-16-23-40-78(63)98(82)88-73(56-97)89(99-79-41-24-17-31-64(79)70-53-58(93(4,5)6)45-49-83(70)99)91(101-81-43-26-19-33-66(81)72-55-60(95(10,11)12)47-51-85(72)101)87(90(88)100-80-42-25-18-32-65(80)71-54-59(94(7,8)9)46-50-84(71)100)68-35-27-39-77-86(68)67-34-15-22-38-76(67)96(77)74-36-20-13-28-61(74)62-29-14-21-37-75(62)96/h13-55H,1-12H3
InChIKeyLOXLQWYHIUDEKF-UHFFFAOYSA-N
MW1302.72 g/mol
LogP25.15
Rot. Bonds5

About 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile

2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile (PubChem CID 139507170) has the molecular formula C96H79N5 and a molecular weight of 1302.72 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile
PubChem CID139507170
Molecular FormulaC96H79N5
Molecular Weight1302.72 g/mol
Exact Mass1301.63
IUPAC Name2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1c(C#N)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c1-n1c2ccccc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C96H79N5/c1-92(2,3)57-44-48-82-69(52-57)63-30-16-23-40-78(63)98(82)88-73(56-97)89(99-79-41-24-17-31-64(79)70-53-58(93(4,5)6)45-49-83(70)99)91(101-81-43-26-19-33-66(81)72-55-60(95(10,11)12)47-51-85(72)101)87(90(88)100-80-42-25-18-32-65(80)71-54-59(94(7,8)9)46-50-84(71)100)68-35-27-39-77-86(68)67-34-15-22-38-76(67)96(77)74-36-20-13-28-61(74)62-29-14-21-37-75(62)96/h13-55H,1-12H3
InChIKeyLOXLQWYHIUDEKF-UHFFFAOYSA-N
XLogP25.15
TPSA43.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001302.72
LogP ≤ 525.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191
2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-1'-ylbenzonitrile
CID 139507209
4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile
CID 168845296
2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-b]pyridine]-2'-ylbenzonitrile
CID 139507224
5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 166806875
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 139559752
2-(2-ethyl-N-methylanilino)-3,5,6-tris(3-methylcarbazol-9-yl)-4-spiro[fluorene-9,5'-indeno[1,2-c]pyridine]-9'-ylbenzonitrile
CID 163858394
2,3,5,6-tetrakis(3-phenylcarbazol-9-yl)-4-spiro[fluorene-9,9'-indeno[2,1-b]pyridine]-3'-ylbenzonitrile
CID 139507190
3,4-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-5,6-di(carbazol-9-yl)benzene-1,2-dicarbonitrile
CID 137368920
3,5-di(carbazol-9-yl)-4-[3-(2,2-dimethylpropyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 153496727
2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile
CID 139507241

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile?
The IUPAC name of 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile (CID 139507170) is 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile.
What is the SMILES notation for 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile?
The canonical SMILES for 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1c(C#N)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c1-n1c2ccccc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile?
The InChIKey is LOXLQWYHIUDEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H79N5/c1-92(2,3)57-44-48-82-69(52-57)63-30-16-23-40-78(63)98(82)88-73(56-97)89(99-79-41-24-17-31-64(79)70-53-58(93(4,5)6)45-49-83(70)99)91(101-81-43-26-19-33-66(81)72-55-60(95(10,11)12)47-51-85(72)101)87(90(88)100-80-42-25-18-32-65(80)71-54-59(94(7,8)9)46-50-84(71)100)68-35-27-39-77-86(68)67-34-15-22-38-76(67)96(77)74-36-20-13-28-61(74)62-29-14-21-37-75(62)96/h13-55H,1-12H3.
What are the key properties of 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile?
2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile has a molecular weight of 1302.72 g/mol, XLogP of 25.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile is sourced from PubChem (CID 139507170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).