2,4,5-tri(carbazol-9-yl)-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile

C57H36N6 — CID 131993006

IUPAC2,4,5-tri(carbazol-9-yl)-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile
SMILESC=Cc1c(/C=C\C)n(-c2c(C#N)c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)c2ccccc12
InChIInChI=1S/C57H36N6/c1-3-19-46-36(4-2)37-20-5-12-27-47(37)61(46)55-44(34-58)54(60-48-28-13-6-21-38(48)39-22-7-14-29-49(39)60)45(35-59)56(62-50-30-15-8-23-40(50)41-24-9-16-31-51(41)62)57(55)63-52-32-17-10-25-42(52)43-26-11-18-33-53(43)63/h3-33H,2H2,1H3/b19-3-
InChIKeyRRJMSAINYKEVLO-OQOIWIOPSA-N
MW804.96 g/mol
LogP14.34
Rot. Bonds6

About 2,4,5-tri(carbazol-9-yl)-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile

2,4,5-tri(carbazol-9-yl)-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile (PubChem CID 131993006) has the molecular formula C57H36N6 and a molecular weight of 804.96 g/mol. Its IUPAC name is 2,4,5-tri(carbazol-9-yl)-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4,5-tri(carbazol-9-yl)-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile
PubChem CID131993006
Molecular FormulaC57H36N6
Molecular Weight804.96 g/mol
Exact Mass804.30
IUPAC Name2,4,5-tri(carbazol-9-yl)-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile
SMILESC=Cc1c(/C=C\C)n(-c2c(C#N)c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)c2ccccc12
InChIInChI=1S/C57H36N6/c1-3-19-46-36(4-2)37-20-5-12-27-47(37)61(46)55-44(34-58)54(60-48-28-13-6-21-38(48)39-22-7-14-29-49(39)60)45(35-59)56(62-50-30-15-8-23-40(50)41-24-9-16-31-51(41)62)57(55)63-52-32-17-10-25-42(52)43-26-11-18-33-53(43)63/h3-33H,2H2,1H3/b19-3-
InChIKeyRRJMSAINYKEVLO-OQOIWIOPSA-N
XLogP14.34
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.96
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-di(carbazol-9-yl)-3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 166856371
2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile
CID 135160706
9-[4-[3-(4-carbazol-9-ylphenyl)-5-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole
CID 174303299
2,3,4,5-tetra(carbazol-9-yl)-6-methylbenzonitrile
CID 152927198
2-ethenyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dicarbonitrile
CID 145213372
4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-N-phenylaniline
CID 143438004
9-[3-carbazol-9-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]carbazole
CID 155283440
4-carbazol-9-yl-3-[3-ethenyl-5-[(1Z,3Z)-penta-1,3-dienyl]-2-[(Z)-prop-1-enyl]pyrrol-1-yl]-2,5,6-trimethylbenzonitrile
CID 134217236
2,5-di(carbazol-9-yl)-4,6-bis(3,6-diphenylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 167015442
2,3,4,6-tetra(carbazol-9-yl)-5-fluorobenzonitrile
CID 122401000
4-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-9-methylcarbazole
CID 134240129
[4-[4-carbazol-9-yl-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1,3,5-triazin-2-yl]phenyl]-triphenylsilane
CID 174013966

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tri(carbazol-9-yl)-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2,4,5-tri(carbazol-9-yl)-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile (CID 131993006) is 2,4,5-tri(carbazol-9-yl)-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4,5-tri(carbazol-9-yl)-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4,5-tri(carbazol-9-yl)-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile is C=Cc1c(/C=C\C)n(-c2c(C#N)c(-n3c4ccccc4c4ccccc43)c(C#N)c(-n3c4ccccc4c4ccccc43)c2-n2c3ccccc3c3ccccc32)c2ccccc12.
What is the InChIKey of 2,4,5-tri(carbazol-9-yl)-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile?
The InChIKey is RRJMSAINYKEVLO-OQOIWIOPSA-N. The full InChI is InChI=1S/C57H36N6/c1-3-19-46-36(4-2)37-20-5-12-27-47(37)61(46)55-44(34-58)54(60-48-28-13-6-21-38(48)39-22-7-14-29-49(39)60)45(35-59)56(62-50-30-15-8-23-40(50)41-24-9-16-31-51(41)62)57(55)63-52-32-17-10-25-42(52)43-26-11-18-33-53(43)63/h3-33H,2H2,1H3/b19-3-.
What are the key properties of 2,4,5-tri(carbazol-9-yl)-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile?
2,4,5-tri(carbazol-9-yl)-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile has a molecular weight of 804.96 g/mol, XLogP of 14.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tri(carbazol-9-yl)-6-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 131993006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).