2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile

C83H71N5O — CID 139368622

IUPAC2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile
SMILESCC(C)(C)c1cccc2c3ccccc3n(-c3c(C#N)c(-n4c5ccccc5c5cccc(C(C)(C)C)c54)c(-n4c5ccccc5c5cccc(C(C)(C)C)c54)c(-c4cccc5c4oc4ccccc45)c3-n3c4ccccc4c4cccc(C(C)(C)C)c43)c12
InChIInChI=1S/C83H71N5O/c1-80(2,3)61-39-24-33-54-49-28-13-18-43-65(49)85(71(54)61)75-60(48-84)76(86-66-44-19-14-29-50(66)55-34-25-40-62(72(55)86)81(4,5)6)78(88-68-46-21-16-31-52(68)57-36-27-42-64(74(57)88)83(10,11)12)70(59-38-23-37-58-53-32-17-22-47-69(53)89-79(58)59)77(75)87-67-45-20-15-30-51(67)56-35-26-41-63(73(56)87)82(7,8)9/h13-47H,1-12H3
InChIKeyUWNYZWKCWNVKOD-UHFFFAOYSA-N
MW1154.52 g/mol
LogP22.70
Rot. Bonds5

About 2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile

2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile (PubChem CID 139368622) has the molecular formula C83H71N5O and a molecular weight of 1154.52 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile
PubChem CID139368622
Molecular FormulaC83H71N5O
Molecular Weight1154.52 g/mol
Exact Mass1153.57
IUPAC Name2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile
SMILESCC(C)(C)c1cccc2c3ccccc3n(-c3c(C#N)c(-n4c5ccccc5c5cccc(C(C)(C)C)c54)c(-n4c5ccccc5c5cccc(C(C)(C)C)c54)c(-c4cccc5c4oc4ccccc45)c3-n3c4ccccc4c4cccc(C(C)(C)C)c43)c12
InChIInChI=1S/C83H71N5O/c1-80(2,3)61-39-24-33-54-49-28-13-18-43-65(49)85(71(54)61)75-60(48-84)76(86-66-44-19-14-29-50(66)55-34-25-40-62(72(55)86)81(4,5)6)78(88-68-46-21-16-31-52(68)57-36-27-42-64(74(57)88)83(10,11)12)70(59-38-23-37-58-53-32-17-22-47-69(53)89-79(58)59)77(75)87-67-45-20-15-30-51(67)56-35-26-41-63(73(56)87)82(7,8)9/h13-47H,1-12H3
InChIKeyUWNYZWKCWNVKOD-UHFFFAOYSA-N
XLogP22.70
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001154.52
LogP ≤ 522.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,6-di(dibenzofuran-4-yl)benzene-1,2-dicarbonitrile
CID 167209249
2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile
CID 139550395
4-([1]benzofuro[2,3-b]pyridin-8-yl)-2,3,5,6-tetrakis(1-methylcarbazol-9-yl)benzonitrile
CID 139368554
2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567101
2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567049
4-([1]benzofuro[3,2-b]pyridin-6-yl)-2,3,5,6-tetrakis(4-methylcarbazol-9-yl)benzonitrile
CID 139368531
5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile
CID 146562458
12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 139552710
5-carbazol-9-yl-2-(1-dibenzofuran-4-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 163502048
2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile
CID 156680466
2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-9-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 167282604
5-dibenzofuran-4-yl-2-isocyano-3,4,6-tris(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)benzonitrile
CID 166057185

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile?
The IUPAC name of 2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile (CID 139368622) is 2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile.
What is the SMILES notation for 2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile?
The canonical SMILES for 2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile is CC(C)(C)c1cccc2c3ccccc3n(-c3c(C#N)c(-n4c5ccccc5c5cccc(C(C)(C)C)c54)c(-n4c5ccccc5c5cccc(C(C)(C)C)c54)c(-c4cccc5c4oc4ccccc45)c3-n3c4ccccc4c4cccc(C(C)(C)C)c43)c12.
What is the InChIKey of 2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile?
The InChIKey is UWNYZWKCWNVKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H71N5O/c1-80(2,3)61-39-24-33-54-49-28-13-18-43-65(49)85(71(54)61)75-60(48-84)76(86-66-44-19-14-29-50(66)55-34-25-40-62(72(55)86)81(4,5)6)78(88-68-46-21-16-31-52(68)57-36-27-42-64(74(57)88)83(10,11)12)70(59-38-23-37-58-53-32-17-22-47-69(53)89-79(58)59)77(75)87-67-45-20-15-30-51(67)56-35-26-41-63(73(56)87)82(7,8)9/h13-47H,1-12H3.
What are the key properties of 2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile?
2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile has a molecular weight of 1154.52 g/mol, XLogP of 22.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile is sourced from PubChem (CID 139368622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).