2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile

C196H144F9N15 — CID 159645026

IUPAC2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile
SMILESCC1(C)c2ccccc2N(c2c(C#N)c(N3c4ccccc4C(C)(C)c4ccccc43)c(N3c4ccccc4C(C)(C)c4ccccc43)c(C(F)(F)F)c2N2c3ccccc3C(C)(C)c3ccccc32)c2ccccc21.N#Cc1c(N2c3ccccc3C=Cc3ccccc32)c(N2c3ccccc3C=Cc3ccccc32)c(C(F)(F)F)c(N2c3ccccc3C=Cc3ccccc32)c1N1c2ccccc2C=Cc2ccccc21.N#Cc1c(N2c3ccccc3CCc3ccccc32)c(N2c3ccccc3CCc3ccccc32)c(C(F)(F)F)c(N2c3ccccc3CCc3ccccc32)c1N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C68H56F3N5.C64H48F3N5.C64H40F3N5/c1-64(2)43-25-9-17-33-51(43)73(52-34-18-10-26-44(52)64)60-42(41-72)61(74-53-35-19-11-27-45(53)65(3,4)46-28-12-20-36-54(46)74)63(76-57-39-23-15-31-49(57)67(7,8)50-32-16-24-40-58(50)76)59(68(69,70)71)62(60)75-55-37-21-13-29-47(55)66(5,6)48-30-14-22-38-56(48)75;2*65-64(66,67)59-62(71-55-29-13-5-21-46(55)37-38-47-22-6-14-30-56(47)71)60(69-51-25-9-1-17-42(51)33-34-43-18-2-10-26-52(43)69)50(41-68)61(70-53-27-11-3-19-44(53)35-36-45-20-4-12-28-54(45)70)63(59)72-57-31-15-7-23-48(57)39-40-49-24-8-16-32-58(49)72/h9-40H,1-8H3;1-32H,33-40H2;1-40H
InChIKeyMQVRAENAQCJKNS-UHFFFAOYSA-N
MW2880.39 g/mol
LogP54.26
Rot. Bonds12

About 2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile

2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile (PubChem CID 159645026) has the molecular formula C196H144F9N15 and a molecular weight of 2880.39 g/mol. Its IUPAC name is 2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile
PubChem CID159645026
Molecular FormulaC196H144F9N15
Molecular Weight2880.39 g/mol
Exact Mass2878.16
IUPAC Name2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile
SMILESCC1(C)c2ccccc2N(c2c(C#N)c(N3c4ccccc4C(C)(C)c4ccccc43)c(N3c4ccccc4C(C)(C)c4ccccc43)c(C(F)(F)F)c2N2c3ccccc3C(C)(C)c3ccccc32)c2ccccc21.N#Cc1c(N2c3ccccc3C=Cc3ccccc32)c(N2c3ccccc3C=Cc3ccccc32)c(C(F)(F)F)c(N2c3ccccc3C=Cc3ccccc32)c1N1c2ccccc2C=Cc2ccccc21.N#Cc1c(N2c3ccccc3CCc3ccccc32)c(N2c3ccccc3CCc3ccccc32)c(C(F)(F)F)c(N2c3ccccc3CCc3ccccc32)c1N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C68H56F3N5.C64H48F3N5.C64H40F3N5/c1-64(2)43-25-9-17-33-51(43)73(52-34-18-10-26-44(52)64)60-42(41-72)61(74-53-35-19-11-27-45(53)65(3,4)46-28-12-20-36-54(46)74)63(76-57-39-23-15-31-49(57)67(7,8)50-32-16-24-40-58(50)76)59(68(69,70)71)62(60)75-55-37-21-13-29-47(55)66(5,6)48-30-14-22-38-56(48)75;2*65-64(66,67)59-62(71-55-29-13-5-21-46(55)37-38-47-22-6-14-30-56(47)71)60(69-51-25-9-1-17-42(51)33-34-43-18-2-10-26-52(43)69)50(41-68)61(70-53-27-11-3-19-44(53)35-36-45-20-4-12-28-54(45)70)63(59)72-57-31-15-7-23-48(57)39-40-49-24-8-16-32-58(49)72/h9-40H,1-8H3;1-32H,33-40H2;1-40H
InChIKeyMQVRAENAQCJKNS-UHFFFAOYSA-N
XLogP54.26
TPSA110.25 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002880.39
LogP ≤ 554.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile (CID 159645026) is 2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile is CC1(C)c2ccccc2N(c2c(C#N)c(N3c4ccccc4C(C)(C)c4ccccc43)c(N3c4ccccc4C(C)(C)c4ccccc43)c(C(F)(F)F)c2N2c3ccccc3C(C)(C)c3ccccc32)c2ccccc21.N#Cc1c(N2c3ccccc3C=Cc3ccccc32)c(N2c3ccccc3C=Cc3ccccc32)c(C(F)(F)F)c(N2c3ccccc3C=Cc3ccccc32)c1N1c2ccccc2C=Cc2ccccc21.N#Cc1c(N2c3ccccc3CCc3ccccc32)c(N2c3ccccc3CCc3ccccc32)c(C(F)(F)F)c(N2c3ccccc3CCc3ccccc32)c1N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile?
The InChIKey is MQVRAENAQCJKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56F3N5.C64H48F3N5.C64H40F3N5/c1-64(2)43-25-9-17-33-51(43)73(52-34-18-10-26-44(52)64)60-42(41-72)61(74-53-35-19-11-27-45(53)65(3,4)46-28-12-20-36-54(46)74)63(76-57-39-23-15-31-49(57)67(7,8)50-32-16-24-40-58(50)76)59(68(69,70)71)62(60)75-55-37-21-13-29-47(55)66(5,6)48-30-14-22-38-56(48)75;2*65-64(66,67)59-62(71-55-29-13-5-21-46(55)37-38-47-22-6-14-30-56(47)71)60(69-51-25-9-1-17-42(51)33-34-43-18-2-10-26-52(43)69)50(41-68)61(70-53-27-11-3-19-44(53)35-36-45-20-4-12-28-54(45)70)63(59)72-57-31-15-7-23-48(57)39-40-49-24-8-16-32-58(49)72/h9-40H,1-8H3;1-32H,33-40H2;1-40H.
What are the key properties of 2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile?
2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile has a molecular weight of 2880.39 g/mol, XLogP of 54.26, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 159645026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).