2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile

C107H120N6 — CID 135132592

IUPAC2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C107H120N6/c1-98(2,3)62-31-41-83-72(51-62)73-52-63(99(4,5)6)32-42-84(73)109(83)93-82(61-108)94(110-85-43-33-64(100(7,8)9)53-74(85)75-54-65(101(10,11)12)34-44-86(75)110)96(112-89-47-37-68(104(19,20)21)57-78(89)79-58-69(105(22,23)24)38-48-90(79)112)97(113-91-49-39-70(106(25,26)27)59-80(91)81-60-71(107(28,29)30)40-50-92(81)113)95(93)111-87-45-35-66(102(13,14)15)55-76(87)77-56-67(103(16,17)18)36-46-88(77)111/h31-60H,1-30H3
InChIKeyMXHYQOWIOCQRCN-UHFFFAOYSA-N
MW1490.18 g/mol
LogP30.02
Rot. Bonds5

About 2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile

2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile (PubChem CID 135132592) has the molecular formula C107H120N6 and a molecular weight of 1490.18 g/mol. Its IUPAC name is 2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
PubChem CID135132592
Molecular FormulaC107H120N6
Molecular Weight1490.18 g/mol
Exact Mass1488.96
IUPAC Name2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C107H120N6/c1-98(2,3)62-31-41-83-72(51-62)73-52-63(99(4,5)6)32-42-84(73)109(83)93-82(61-108)94(110-85-43-33-64(100(7,8)9)53-74(85)75-54-65(101(10,11)12)34-44-86(75)110)96(112-89-47-37-68(104(19,20)21)57-78(89)79-58-69(105(22,23)24)38-48-90(79)112)97(113-91-49-39-70(106(25,26)27)59-80(91)81-60-71(107(28,29)30)40-50-92(81)113)95(93)111-87-45-35-66(102(13,14)15)55-76(87)77-56-67(103(16,17)18)36-46-88(77)111/h31-60H,1-30H3
InChIKeyMXHYQOWIOCQRCN-UHFFFAOYSA-N
XLogP30.02
TPSA48.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001490.18
LogP ≤ 530.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile (CID 135132592) is 2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The InChIKey is MXHYQOWIOCQRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H120N6/c1-98(2,3)62-31-41-83-72(51-62)73-52-63(99(4,5)6)32-42-84(73)109(83)93-82(61-108)94(110-85-43-33-64(100(7,8)9)53-74(85)75-54-65(101(10,11)12)34-44-86(75)110)96(112-89-47-37-68(104(19,20)21)57-78(89)79-58-69(105(22,23)24)38-48-90(79)112)97(113-91-49-39-70(106(25,26)27)59-80(91)81-60-71(107(28,29)30)40-50-92(81)113)95(93)111-87-45-35-66(102(13,14)15)55-76(87)77-56-67(103(16,17)18)36-46-88(77)111/h31-60H,1-30H3.
What are the key properties of 2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile has a molecular weight of 1490.18 g/mol, XLogP of 30.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 135132592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).