3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile

C173H96N20 — CID 160700322

IUPAC3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(C)cc(C#N)c3)c([N+]#[C-])cc2-n2c3ccccc3c3cc(-c4cccc(C#N)c4)ccc32)c1.[C-]#[N+]c1cccc(-c2ccc3c4ccc(-c5cccc([N+]#[C-])c5)cc4n(-c4cc([N+]#[C-])c(-c5cc(C)cc(C#N)c5)cc4-n4c5cc(-c6cccc(C#N)c6)ccc5c5ccc(-c6cccc(C#N)c6)cc54)c3c2)c1.[C-]#[N+]c1cccc(-c2ccc3c4ccccc4n(-c4cc([N+]#[C-])c(-c5cc(C)cc(C#N)c5)cc4-n4c5ccccc5c5ccc(-c6cccc([N+]#[C-])c6)cc54)c3c2)c1
InChIInChI=1S/C67H36N8.2C53H30N6/c1-41-25-44(40-70)29-53(26-41)60-36-66(74-62-32-49(45-11-5-9-42(27-45)38-68)17-21-56(62)57-22-18-50(33-63(57)74)46-12-6-10-43(28-46)39-69)67(37-61(60)73-4)75-64-34-51(47-13-7-15-54(30-47)71-2)19-23-58(64)59-24-20-52(35-65(59)75)48-14-8-16-55(31-48)72-3;1-33-23-34(32-54)25-39(24-33)46-30-52(58-48-17-7-5-15-42(48)44-21-19-37(28-50(44)58)35-11-9-13-40(26-35)55-2)53(31-47(46)57-4)59-49-18-8-6-16-43(49)45-22-20-38(29-51(45)59)36-12-10-14-41(27-36)56-3;1-33-22-35(32-55)25-40(23-33)44-29-52(58-48-16-6-4-14-42(48)46-28-39(19-21-50(46)58)37-12-9-13-41(26-37)56-2)53(30-47(44)57-3)59-49-17-7-5-15-43(49)45-27-38(18-20-51(45)59)36-11-8-10-34(24-36)31-54/h5-37H,1H3;5-31H,1H3;4-30H,1H3
InChIKeyRQNMPVNTNLRQEM-UHFFFAOYSA-N
MW2454.81 g/mol
LogP46.54
Rot. Bonds17

About 3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile

3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile (PubChem CID 160700322) has the molecular formula C173H96N20 and a molecular weight of 2454.81 g/mol. Its IUPAC name is 3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile
PubChem CID160700322
Molecular FormulaC173H96N20
Molecular Weight2454.81 g/mol
Exact Mass2452.81
IUPAC Name3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(C)cc(C#N)c3)c([N+]#[C-])cc2-n2c3ccccc3c3cc(-c4cccc(C#N)c4)ccc32)c1.[C-]#[N+]c1cccc(-c2ccc3c4ccc(-c5cccc([N+]#[C-])c5)cc4n(-c4cc([N+]#[C-])c(-c5cc(C)cc(C#N)c5)cc4-n4c5cc(-c6cccc(C#N)c6)ccc5c5ccc(-c6cccc(C#N)c6)cc54)c3c2)c1.[C-]#[N+]c1cccc(-c2ccc3c4ccccc4n(-c4cc([N+]#[C-])c(-c5cc(C)cc(C#N)c5)cc4-n4c5ccccc5c5ccc(-c6cccc([N+]#[C-])c6)cc54)c3c2)c1
InChIInChI=1S/C67H36N8.2C53H30N6/c1-41-25-44(40-70)29-53(26-41)60-36-66(74-62-32-49(45-11-5-9-42(27-45)38-68)17-21-56(62)57-22-18-50(33-63(57)74)46-12-6-10-43(28-46)39-69)67(37-61(60)73-4)75-64-34-51(47-13-7-15-54(30-47)71-2)19-23-58(64)59-24-20-52(35-65(59)75)48-14-8-16-55(31-48)72-3;1-33-23-34(32-54)25-39(24-33)46-30-52(58-48-17-7-5-15-42(48)44-21-19-37(28-50(44)58)35-11-9-13-40(26-35)55-2)53(31-47(46)57-4)59-49-18-8-6-16-43(49)45-22-20-38(29-51(45)59)36-12-10-14-41(27-36)56-3;1-33-22-35(32-55)25-40(23-33)44-29-52(58-48-16-6-4-14-42(48)46-28-39(19-21-50(46)58)37-12-9-13-41(26-37)56-2)53(30-47(44)57-3)59-49-17-7-5-15-43(49)45-27-38(18-20-51(45)59)36-11-8-10-34(24-36)31-54/h5-37H,1H3;5-31H,1H3;4-30H,1H3
InChIKeyRQNMPVNTNLRQEM-UHFFFAOYSA-N
XLogP46.54
TPSA207.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002454.81
LogP ≤ 546.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile with MolForge

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Related Compounds

4-(3-cyano-5-methylphenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 160512308
3-[2-isocyano-4,5-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 155647004
5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-(3-isocyanophenyl)phenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile;3-[9-[2-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzonitrile;4-[9-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-4-isocyanophenyl]-6-(2,4-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile;3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-(3-isocyanophenyl)phenyl]carbazol-2-yl]-5-isocyanobenzonitrile
CID 161061923
2,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile;3-[2,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-isocyanophenyl]benzonitrile;4-(3-cyanophenyl)-2,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile;3-[4-isocyano-5-[3-(4-methylphenyl)carbazol-9-yl]-2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 160953925
4,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(3-isocyanophenyl)benzonitrile;3-[4-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-isocyano-5-[3-(5-phenyl-2-pyridinyl)-6-(6-phenyl-2-pyridinyl)carbazol-9-yl]phenyl]benzonitrile;2-(3-cyanophenyl)-4,5-bis[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]benzonitrile
CID 159083792
2-[4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-5-[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-(trifluoromethyl)benzonitrile
CID 153303197
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 140846724
4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(3-cyanophenyl)benzonitrile;3-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyano-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile;3-[2-isocyano-4,5-bis[2-(2-methylphenyl)carbazol-9-yl]phenyl]benzonitrile;3-[2-isocyano-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 159024972
4,5-bis[2,7-bis(2-isocyanophenyl)carbazol-9-yl]-2-[2-isocyano-6-(trifluoromethyl)phenyl]benzonitrile;2-[9-[2-[3-(2-cyanophenyl)-6-(2-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-6-(2-isocyanophenyl)carbazol-3-yl]benzonitrile;2-[9-[5-isocyano-2-[2-(2-isocyanophenyl)carbazol-9-yl]-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile;3-[9-[5-isocyano-2-[3-(3-isocyanophenyl)carbazol-9-yl]-4-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;9-[4-isocyano-2-[2-(3-isocyanophenyl)carbazol-9-yl]-5-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-2-(3-isocyanophenyl)carbazole;9-[4-isocyano-2-[3-(2-isocyanophenyl)carbazol-9-yl]-5-[2-isocyano-6-(trifluoromethyl)phenyl]phenyl]-3-(2-isocyanophenyl)carbazole
CID 160887427
4-(4-cyano-2-fluorophenyl)-3-[2-(3-cyanophenyl)carbazol-9-yl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302885
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]-5-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 153302998
3-[9-[2-[2-(3,5-diisocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-isocyanobenzonitrile
CID 161451516

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile?
The IUPAC name of 3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile (CID 160700322) is 3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile?
The canonical SMILES for 3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile is [C-]#[N+]c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3cc(C)cc(C#N)c3)c([N+]#[C-])cc2-n2c3ccccc3c3cc(-c4cccc(C#N)c4)ccc32)c1.[C-]#[N+]c1cccc(-c2ccc3c4ccc(-c5cccc([N+]#[C-])c5)cc4n(-c4cc([N+]#[C-])c(-c5cc(C)cc(C#N)c5)cc4-n4c5cc(-c6cccc(C#N)c6)ccc5c5ccc(-c6cccc(C#N)c6)cc54)c3c2)c1.[C-]#[N+]c1cccc(-c2ccc3c4ccccc4n(-c4cc([N+]#[C-])c(-c5cc(C)cc(C#N)c5)cc4-n4c5ccccc5c5ccc(-c6cccc([N+]#[C-])c6)cc54)c3c2)c1.
What is the InChIKey of 3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile?
The InChIKey is RQNMPVNTNLRQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H36N8.2C53H30N6/c1-41-25-44(40-70)29-53(26-41)60-36-66(74-62-32-49(45-11-5-9-42(27-45)38-68)17-21-56(62)57-22-18-50(33-63(57)74)46-12-6-10-43(28-46)39-69)67(37-61(60)73-4)75-64-34-51(47-13-7-15-54(30-47)71-2)19-23-58(64)59-24-20-52(35-65(59)75)48-14-8-16-55(31-48)72-3;1-33-23-34(32-54)25-39(24-33)46-30-52(58-48-17-7-5-15-42(48)44-21-19-37(28-50(44)58)35-11-9-13-40(26-35)55-2)53(31-47(46)57-4)59-49-18-8-6-16-43(49)45-22-20-38(29-51(45)59)36-12-10-14-41(27-36)56-3;1-33-22-35(32-55)25-40(23-33)44-29-52(58-48-16-6-4-14-42(48)46-28-39(19-21-50(46)58)37-12-9-13-41(26-37)56-2)53(30-47(44)57-3)59-49-17-7-5-15-43(49)45-27-38(18-20-51(45)59)36-11-8-10-34(24-36)31-54/h5-37H,1H3;5-31H,1H3;4-30H,1H3.
What are the key properties of 3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile?
3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile has a molecular weight of 2454.81 g/mol, XLogP of 46.54, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-4-[2,7-bis(3-isocyanophenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile;3-[4-[3-(3-cyanophenyl)carbazol-9-yl]-2-isocyano-5-[3-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile;3-[2-isocyano-4,5-bis[2-(3-isocyanophenyl)carbazol-9-yl]phenyl]-5-methylbenzonitrile is sourced from PubChem (CID 160700322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).