4-[2-[5-cyano-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-methylbenzonitrile

C61H60N4 — CID 158689119

IUPAC4-[2-[5-cyano-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1-c1cc(C#N)ccc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C61H60N4/c1-37-28-38(35-62)14-21-45(37)46-22-20-44(64-53-24-16-40(58(2,3)4)30-49(53)50-31-41(59(5,6)7)17-25-54(50)64)34-47(46)48-29-39(36-63)15-23-55(48)65-56-26-18-42(60(8,9)10)32-51(56)52-33-43(61(11,12)13)19-27-57(52)65/h14-34H,1-13H3
InChIKeyLKEGHUXLVXABLD-UHFFFAOYSA-N
MW849.18 g/mol
LogP16.46
Rot. Bonds4

About 4-[2-[5-cyano-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-methylbenzonitrile

4-[2-[5-cyano-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-methylbenzonitrile (PubChem CID 158689119) has the molecular formula C61H60N4 and a molecular weight of 849.18 g/mol. Its IUPAC name is 4-[2-[5-cyano-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-[5-cyano-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
PubChem CID158689119
Molecular FormulaC61H60N4
Molecular Weight849.18 g/mol
Exact Mass848.48
IUPAC Name4-[2-[5-cyano-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1-c1cc(C#N)ccc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C61H60N4/c1-37-28-38(35-62)14-21-45(37)46-22-20-44(64-53-24-16-40(58(2,3)4)30-49(53)50-31-41(59(5,6)7)17-25-54(50)64)34-47(46)48-29-39(36-63)15-23-55(48)65-56-26-18-42(60(8,9)10)32-51(56)52-33-43(61(11,12)13)19-27-57(52)65/h14-34H,1-13H3
InChIKeyLKEGHUXLVXABLD-UHFFFAOYSA-N
XLogP16.46
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.18
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[5-cyano-2-(3,6-diphenylcarbazol-9-yl)phenyl]-4-(3,6-diphenylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
CID 158689118
4-[2-[5-cyano-2-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-3-methylbenzonitrile
CID 158391932
4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-[5-(3,6-ditert-butylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495579
4-[4-(3-carbazol-9-ylcarbazol-9-yl)-3-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 162088323
9-[4-[3,5-bis(trifluoromethyl)phenyl]-3-[5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 138499801
3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]-4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 138499213
3-[2-[2,4-bis(trifluoromethyl)phenyl]-5-[3-(4-cyanophenyl)carbazol-9-yl]phenyl]-4-[3-(4-cyanophenyl)carbazol-9-yl]benzonitrile
CID 138499290
3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-5-[3-[2-methyl-4-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 160809972
3-(3-carbazol-9-ylcarbazol-9-yl)-4-[2-(3-carbazol-9-ylcarbazol-9-yl)-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 158234834
4-(4-cyano-2-methylphenyl)-3,5-bis[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 142414150
3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile
CID 138499668
3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-4-[3-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 138500010

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-cyano-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-methylbenzonitrile?
The IUPAC name of 4-[2-[5-cyano-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-methylbenzonitrile (CID 158689119) is 4-[2-[5-cyano-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[2-[5-cyano-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[2-[5-cyano-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1-c1cc(C#N)ccc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 4-[2-[5-cyano-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-methylbenzonitrile?
The InChIKey is LKEGHUXLVXABLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H60N4/c1-37-28-38(35-62)14-21-45(37)46-22-20-44(64-53-24-16-40(58(2,3)4)30-49(53)50-31-41(59(5,6)7)17-25-54(50)64)34-47(46)48-29-39(36-63)15-23-55(48)65-56-26-18-42(60(8,9)10)32-51(56)52-33-43(61(11,12)13)19-27-57(52)65/h14-34H,1-13H3.
What are the key properties of 4-[2-[5-cyano-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-methylbenzonitrile?
4-[2-[5-cyano-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-methylbenzonitrile has a molecular weight of 849.18 g/mol, XLogP of 16.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-cyano-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-methylbenzonitrile is sourced from PubChem (CID 158689119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).