2,3,4,6-tetrakis(3,6-diethylcarbazol-9-yl)-5-isocyanobenzonitrile

C72H64N6 — CID 168743816

IUPAC2,3,4,6-tetrakis(3,6-diethylcarbazol-9-yl)-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccc(CC)cc3c3cc(CC)ccc32)c(C#N)c(-n2c3ccc(CC)cc3c3cc(CC)ccc32)c(-n2c3ccc(CC)cc3c3cc(CC)ccc32)c1-n1c2ccc(CC)cc2c2cc(CC)ccc21
InChIInChI=1S/C72H64N6/c1-10-43-18-26-60-51(34-43)52-35-44(11-2)19-27-61(52)75(60)69-59(42-73)70(76-62-28-20-45(12-3)36-53(62)54-37-46(13-4)21-29-63(54)76)72(78-66-32-24-49(16-7)40-57(66)58-41-50(17-8)25-33-67(58)78)71(68(69)74-9)77-64-30-22-47(14-5)38-55(64)56-39-48(15-6)23-31-65(56)77/h18-41H,10-17H2,1-8H3
InChIKeyWJMWLGRRNKTBOJ-UHFFFAOYSA-N
MW1013.35 g/mol
LogP19.00
Rot. Bonds12

About 2,3,4,6-tetrakis(3,6-diethylcarbazol-9-yl)-5-isocyanobenzonitrile

2,3,4,6-tetrakis(3,6-diethylcarbazol-9-yl)-5-isocyanobenzonitrile (PubChem CID 168743816) has the molecular formula C72H64N6 and a molecular weight of 1013.35 g/mol. Its IUPAC name is 2,3,4,6-tetrakis(3,6-diethylcarbazol-9-yl)-5-isocyanobenzonitrile.

Molecular Properties

Compound Name2,3,4,6-tetrakis(3,6-diethylcarbazol-9-yl)-5-isocyanobenzonitrile
PubChem CID168743816
Molecular FormulaC72H64N6
Molecular Weight1013.35 g/mol
Exact Mass1012.52
IUPAC Name2,3,4,6-tetrakis(3,6-diethylcarbazol-9-yl)-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1c(-n2c3ccc(CC)cc3c3cc(CC)ccc32)c(C#N)c(-n2c3ccc(CC)cc3c3cc(CC)ccc32)c(-n2c3ccc(CC)cc3c3cc(CC)ccc32)c1-n1c2ccc(CC)cc2c2cc(CC)ccc21
InChIInChI=1S/C72H64N6/c1-10-43-18-26-60-51(34-43)52-35-44(11-2)19-27-61(52)75(60)69-59(42-73)70(76-62-28-20-45(12-3)36-53(62)54-37-46(13-4)21-29-63(54)76)72(78-66-32-24-49(16-7)40-57(66)58-41-50(17-8)25-33-67(58)78)71(68(69)74-9)77-64-30-22-47(14-5)38-55(64)56-39-48(15-6)23-31-65(56)77/h18-41H,10-17H2,1-8H3
InChIKeyWJMWLGRRNKTBOJ-UHFFFAOYSA-N
XLogP19.00
TPSA47.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.35
LogP ≤ 519.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 146739965
2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
CID 162486153
2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(7-phenylindolo[2,3-b]carbazol-5-yl)benzonitrile
CID 162486149
2,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-4,6-di(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680149
2-([1]benzofuro[3,2-b]carbazol-11-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680200
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-methylbenzonitrile
CID 162506202
2,5-di(carbazol-9-yl)-3-isocyano-4,6-bis(10-methyl-[1]benzofuro[2,3-b]carbazol-7-yl)benzonitrile
CID 156680222
2,4,5-tri(carbazol-9-yl)-3-isocyano-6-(11-phenylindolo[2,3-a]carbazol-12-yl)benzonitrile
CID 162486195
2,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)-4,6-bis(3,6-dimethylcarbazol-9-yl)-3-isocyanobenzonitrile
CID 156680198
2,4-bis([1]benzofuro[3,2-a]carbazol-12-yl)-3,6-bis(3,6-dimethylcarbazol-9-yl)-5-isocyanobenzonitrile
CID 156680373
2,3,4-tri(carbazol-9-yl)-5-isocyano-6-(9-methyl-[1]benzofuro[3,2-a]carbazol-12-yl)benzonitrile
CID 156680410
5-isocyano-2,4-bis(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-3,6-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 156680360

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetrakis(3,6-diethylcarbazol-9-yl)-5-isocyanobenzonitrile?
The IUPAC name of 2,3,4,6-tetrakis(3,6-diethylcarbazol-9-yl)-5-isocyanobenzonitrile (CID 168743816) is 2,3,4,6-tetrakis(3,6-diethylcarbazol-9-yl)-5-isocyanobenzonitrile.
What is the SMILES notation for 2,3,4,6-tetrakis(3,6-diethylcarbazol-9-yl)-5-isocyanobenzonitrile?
The canonical SMILES for 2,3,4,6-tetrakis(3,6-diethylcarbazol-9-yl)-5-isocyanobenzonitrile is [C-]#[N+]c1c(-n2c3ccc(CC)cc3c3cc(CC)ccc32)c(C#N)c(-n2c3ccc(CC)cc3c3cc(CC)ccc32)c(-n2c3ccc(CC)cc3c3cc(CC)ccc32)c1-n1c2ccc(CC)cc2c2cc(CC)ccc21.
What is the InChIKey of 2,3,4,6-tetrakis(3,6-diethylcarbazol-9-yl)-5-isocyanobenzonitrile?
The InChIKey is WJMWLGRRNKTBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H64N6/c1-10-43-18-26-60-51(34-43)52-35-44(11-2)19-27-61(52)75(60)69-59(42-73)70(76-62-28-20-45(12-3)36-53(62)54-37-46(13-4)21-29-63(54)76)72(78-66-32-24-49(16-7)40-57(66)58-41-50(17-8)25-33-67(58)78)71(68(69)74-9)77-64-30-22-47(14-5)38-55(64)56-39-48(15-6)23-31-65(56)77/h18-41H,10-17H2,1-8H3.
What are the key properties of 2,3,4,6-tetrakis(3,6-diethylcarbazol-9-yl)-5-isocyanobenzonitrile?
2,3,4,6-tetrakis(3,6-diethylcarbazol-9-yl)-5-isocyanobenzonitrile has a molecular weight of 1013.35 g/mol, XLogP of 19.00, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetrakis(3,6-diethylcarbazol-9-yl)-5-isocyanobenzonitrile is sourced from PubChem (CID 168743816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).