4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile

C91H88N6 — CID 158710586

IUPAC4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cc(-c3ccc(C#N)c(C#N)c3)c(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)c(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)n2)cc1
InChIInChI=1S/C91H88N6/c1-86(2,3)61-27-39-78-71(46-61)72-47-62(87(4,5)6)28-40-79(72)95(78)67-33-21-55(22-34-67)77-52-70(58-19-20-59(53-92)60(45-58)54-93)84(56-23-35-68(36-24-56)96-80-41-29-63(88(7,8)9)48-73(80)74-49-64(89(10,11)12)30-42-81(74)96)85(94-77)57-25-37-69(38-26-57)97-82-43-31-65(90(13,14)15)50-75(82)76-51-66(91(16,17)18)32-44-83(76)97/h19-52H,1-18H3
InChIKeyHMSTWKWQUWFDLE-UHFFFAOYSA-N
MW1265.75 g/mol
LogP24.57
Rot. Bonds7

About 4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile

4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile (PubChem CID 158710586) has the molecular formula C91H88N6 and a molecular weight of 1265.75 g/mol. Its IUPAC name is 4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile
PubChem CID158710586
Molecular FormulaC91H88N6
Molecular Weight1265.75 g/mol
Exact Mass1264.71
IUPAC Name4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cc(-c3ccc(C#N)c(C#N)c3)c(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)c(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)n2)cc1
InChIInChI=1S/C91H88N6/c1-86(2,3)61-27-39-78-71(46-61)72-47-62(87(4,5)6)28-40-79(72)95(78)67-33-21-55(22-34-67)77-52-70(58-19-20-59(53-92)60(45-58)54-93)84(56-23-35-68(36-24-56)96-80-41-29-63(88(7,8)9)48-73(80)74-49-64(89(10,11)12)30-42-81(74)96)85(94-77)57-25-37-69(38-26-57)97-82-43-31-65(90(13,14)15)50-75(82)76-51-66(91(16,17)18)32-44-83(76)97/h19-52H,1-18H3
InChIKeyHMSTWKWQUWFDLE-UHFFFAOYSA-N
XLogP24.57
TPSA75.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.75
LogP ≤ 524.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(3,6-ditert-butylcarbazol-9-yl)-2-phenylphenyl]benzene-1,2-dicarbonitrile
CID 140903134
3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
CID 146654325
2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyridine-3,5-dicarbonitrile
CID 146653909
4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
CID 138565463
4-[3,5-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile;4-[2,3,5-tri(carbazol-9-yl)-4-pyridinyl]benzene-1,2-dicarbonitrile
CID 160513961
4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile
CID 89064691
2-[4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]phenyl]-5-(2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
CID 126734518
2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134292760
3,6-ditert-butyl-9-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]carbazole
CID 59844594
3,6-bis(2,6-diphenyl-4-pyridinyl)-9-phenylcarbazole;3,6-ditert-butyl-9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole
CID 159534623
4-(3-tert-butylcarbazol-9-yl)-2-[2-(3-tert-butylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 155003329
3-tert-butyl-9-[3-(3-tert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
CID 150821440

Frequently Asked Questions

What is the IUPAC name of 4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile (CID 158710586) is 4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-c2cc(-c3ccc(C#N)c(C#N)c3)c(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)c(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)n2)cc1.
What is the InChIKey of 4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile?
The InChIKey is HMSTWKWQUWFDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H88N6/c1-86(2,3)61-27-39-78-71(46-61)72-47-62(87(4,5)6)28-40-79(72)95(78)67-33-21-55(22-34-67)77-52-70(58-19-20-59(53-92)60(45-58)54-93)84(56-23-35-68(36-24-56)96-80-41-29-63(88(7,8)9)48-73(80)74-49-64(89(10,11)12)30-42-81(74)96)85(94-77)57-25-37-69(38-26-57)97-82-43-31-65(90(13,14)15)50-75(82)76-51-66(91(16,17)18)32-44-83(76)97/h19-52H,1-18H3.
What are the key properties of 4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile?
4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile has a molecular weight of 1265.75 g/mol, XLogP of 24.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,6-tris[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-pyridinyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 158710586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).