3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-(4-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile;6-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-3-carbazol-9-yl-2,4-diisocyanobenzonitrile

C90H46N10O2 — CID 157129972

IUPAC3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-(4-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile;6-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-3-carbazol-9-yl-2,4-diisocyanobenzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(C#N)c(C#N)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21.[C-]#[N+]c1cc(-c2ccccc2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)c([N+]#[C-])c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/2C45H23N5O/c1-47-35-25-33(34(26-46)43(48-2)45(35)50-36-18-8-3-13-27(36)28-14-4-9-19-37(28)50)30-16-6-11-21-39(30)49-38-20-10-5-15-29(38)31-23-24-41-42(44(31)49)32-17-7-12-22-40(32)51-41;46-24-27-17-19-35(30-20-18-29(23-28(30)25-47)49-39-13-5-1-9-31(39)32-10-2-6-14-40(32)49)43(38(27)26-48)50-41-15-7-3-11-33(41)36-21-22-37-34-12-4-8-16-42(34)51-45(37)44(36)50/h3-25H;1-23H
InChIKeyAIYJRVKKOXGBDI-UHFFFAOYSA-N
MW1299.43 g/mol
LogP23.48
Rot. Bonds6

About 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-(4-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile;6-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-3-carbazol-9-yl-2,4-diisocyanobenzonitrile

3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-(4-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile;6-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-3-carbazol-9-yl-2,4-diisocyanobenzonitrile (PubChem CID 157129972) has the molecular formula C90H46N10O2 and a molecular weight of 1299.43 g/mol. Its IUPAC name is 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-(4-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile;6-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-3-carbazol-9-yl-2,4-diisocyanobenzonitrile.

Molecular Properties

Compound Name3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-(4-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile;6-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-3-carbazol-9-yl-2,4-diisocyanobenzonitrile
PubChem CID157129972
Molecular FormulaC90H46N10O2
Molecular Weight1299.43 g/mol
Exact Mass1298.38
IUPAC Name3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-(4-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile;6-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-3-carbazol-9-yl-2,4-diisocyanobenzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(C#N)c(C#N)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21.[C-]#[N+]c1cc(-c2ccccc2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)c([N+]#[C-])c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/2C45H23N5O/c1-47-35-25-33(34(26-46)43(48-2)45(35)50-36-18-8-3-13-27(36)28-14-4-9-19-37(28)50)30-16-6-11-21-39(30)49-38-20-10-5-15-29(38)31-23-24-41-42(44(31)49)32-17-7-12-22-40(32)51-41;46-24-27-17-19-35(30-20-18-29(23-28(30)25-47)49-39-13-5-1-9-31(39)32-10-2-6-14-40(32)49)43(38(27)26-48)50-41-15-7-3-11-33(41)36-21-22-37-34-12-4-8-16-42(34)51-45(37)44(36)50/h3-25H;1-23H
InChIKeyAIYJRVKKOXGBDI-UHFFFAOYSA-N
XLogP23.48
TPSA149.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001299.43
LogP ≤ 523.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-(4-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile;6-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-3-carbazol-9-yl-2,4-diisocyanobenzonitrile with MolForge

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Related Compounds

5,14,23-Trifluoro-9,18-diphenyl-21-oxa-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12(17),13,15,19,22(27),23,25-dodecaene
CID 118634490
4,7-Bis(10-tert-butyl-[1]benzofuro[2,3-b]carbazol-7-yl)-1,1,3,3-tetrafluoro-2-benzofuran-5,6-dicarbonitrile
CID 122609757
N-(4-fluorophenyl)-N-naphthalen-1-yl-29-(3-naphthalen-1-ylphenyl)-9,24-dioxa-29-azaoctacyclo[24.2.1.02,10.03,8.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),3(8),4,6,11,13,15,17(25),18,20,22,26-tridecaen-7-amine
CID 130381860
2,6-Bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 134287687
2,6-Bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295576
9-[6,8-Di(carbazol-9-yl)dibenzofuran-2-yl]-6-fluorocarbazole-3-carbonitrile
CID 134343535
2,6-Bis([1]benzofuro[3,2-c]carbazol-5-yl)-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 134473301
2,6-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381360
3,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381736
4,5-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381782
4,5-Bis([1]benzofuro[3,2-a]carbazol-12-yl)-2-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137381787
2,6-Bis([1]benzofuro[2,3-a]carbazol-12-yl)-3-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382166

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-(4-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile;6-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-3-carbazol-9-yl-2,4-diisocyanobenzonitrile?
The IUPAC name of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-(4-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile;6-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-3-carbazol-9-yl-2,4-diisocyanobenzonitrile (CID 157129972) is 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-(4-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile;6-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-3-carbazol-9-yl-2,4-diisocyanobenzonitrile.
What is the SMILES notation for 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-(4-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile;6-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-3-carbazol-9-yl-2,4-diisocyanobenzonitrile?
The canonical SMILES for 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-(4-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile;6-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-3-carbazol-9-yl-2,4-diisocyanobenzonitrile is N#Cc1cc(-n2c3ccccc3c3ccccc32)ccc1-c1ccc(C#N)c(C#N)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21.[C-]#[N+]c1cc(-c2ccccc2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(C#N)c([N+]#[C-])c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-(4-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile;6-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-3-carbazol-9-yl-2,4-diisocyanobenzonitrile?
The InChIKey is AIYJRVKKOXGBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H23N5O/c1-47-35-25-33(34(26-46)43(48-2)45(35)50-36-18-8-3-13-27(36)28-14-4-9-19-37(28)50)30-16-6-11-21-39(30)49-38-20-10-5-15-29(38)31-23-24-41-42(44(31)49)32-17-7-12-22-40(32)51-41;46-24-27-17-19-35(30-20-18-29(23-28(30)25-47)49-39-13-5-1-9-31(39)32-10-2-6-14-40(32)49)43(38(27)26-48)50-41-15-7-3-11-33(41)36-21-22-37-34-12-4-8-16-42(34)51-45(37)44(36)50/h3-25H;1-23H.
What are the key properties of 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-(4-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile;6-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-3-carbazol-9-yl-2,4-diisocyanobenzonitrile?
3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-(4-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile;6-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-3-carbazol-9-yl-2,4-diisocyanobenzonitrile has a molecular weight of 1299.43 g/mol, XLogP of 23.48, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1]benzofuro[2,3-a]carbazol-12-yl)-4-(4-carbazol-9-yl-2-cyanophenyl)benzene-1,2-dicarbonitrile;6-[2-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-3-carbazol-9-yl-2,4-diisocyanobenzonitrile is sourced from PubChem (CID 157129972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).