9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile

C50H27N5O — CID 140850520

IUPAC9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2oc3c(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)cc3c2c1
InChIInChI=1S/C50H27N5O/c1-52-31-19-22-47-39(25-31)38-24-30(29-51)18-21-46(38)53(47)32-20-23-49-40(26-32)41-27-33(54-42-14-6-2-10-34(42)35-11-3-7-15-43(35)54)28-48(50(41)56-49)55-44-16-8-4-12-36(44)37-13-5-9-17-45(37)55/h2-28H
InChIKeyHXEYRMGVLOWGJV-UHFFFAOYSA-N
MW713.80 g/mol
LogP13.30
Rot. Bonds3

About 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile

9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile (PubChem CID 140850520) has the molecular formula C50H27N5O and a molecular weight of 713.80 g/mol. Its IUPAC name is 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile
PubChem CID140850520
Molecular FormulaC50H27N5O
Molecular Weight713.80 g/mol
Exact Mass713.22
IUPAC Name9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2oc3c(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)cc3c2c1
InChIInChI=1S/C50H27N5O/c1-52-31-19-22-47-39(25-31)38-24-30(29-51)18-21-46(38)53(47)32-20-23-49-40(26-32)41-27-33(54-42-14-6-2-10-34(42)35-11-3-7-15-43(35)54)28-48(50(41)56-49)55-44-16-8-4-12-36(44)37-13-5-9-17-45(37)55/h2-28H
InChIKeyHXEYRMGVLOWGJV-UHFFFAOYSA-N
XLogP13.30
TPSA56.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.80
LogP ≤ 513.30
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

9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 140822958
9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-phenylcarbazole-3-carbonitrile
CID 134343534
9-[9-(2-cyanodibenzofuran-4-yl)carbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 122501143
9-[8-(3-cyanocarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 118386470
9-(8-carbazol-9-yldibenzofuran-2-yl)carbazole-3,6-dicarbonitrile
CID 118396755
9-(6-carbazol-9-yldibenzofuran-2-yl)carbazole-3-carbonitrile;ethane;propane
CID 145345110
9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile
CID 162022797
9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823103
9-[9-(6-cyanodibenzofuran-2-yl)carbazol-3-yl]carbazole-3,6-dicarbonitrile
CID 122501116
9-(6-cyanodibenzofuran-2-yl)carbazole-3-carbonitrile
CID 122501059
9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 161466628
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161

Frequently Asked Questions

What is the IUPAC name of 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile?
The IUPAC name of 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile (CID 140850520) is 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile?
The canonical SMILES for 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2oc3c(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)cc3c2c1.
What is the InChIKey of 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile?
The InChIKey is HXEYRMGVLOWGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N5O/c1-52-31-19-22-47-39(25-31)38-24-30(29-51)18-21-46(38)53(47)32-20-23-49-40(26-32)41-27-33(54-42-14-6-2-10-34(42)35-11-3-7-15-43(35)54)28-48(50(41)56-49)55-44-16-8-4-12-36(44)37-13-5-9-17-45(37)55/h2-28H.
What are the key properties of 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile?
9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile has a molecular weight of 713.80 g/mol, XLogP of 13.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6,8-di(carbazol-9-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 140850520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).