11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine

C64H48F6N4 — CID 134169828

IUPAC11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine
SMILESFC(F)(F)c1c(N2c3ccccc3CCc3ccccc32)c(N2c3ccccc3CCc3ccccc32)c(N2c3ccccc3CCc3ccccc32)c(C(F)(F)F)c1N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C64H48F6N4/c65-63(66,67)57-59(71-49-25-9-1-17-41(49)33-34-42-18-2-10-26-50(42)71)58(64(68,69)70)61(73-53-29-13-5-21-45(53)37-38-46-22-6-14-30-54(46)73)62(74-55-31-15-7-23-47(55)39-40-48-24-8-16-32-56(48)74)60(57)72-51-27-11-3-19-43(51)35-36-44-20-4-12-28-52(44)72/h1-32H,33-40H2
InChIKeyWGRZQNZOVAUBIK-UHFFFAOYSA-N
MW987.10 g/mol
LogP18.00
Rot. Bonds4

About 11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine

11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 134169828) has the molecular formula C64H48F6N4 and a molecular weight of 987.10 g/mol. Its IUPAC name is 11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID134169828
Molecular FormulaC64H48F6N4
Molecular Weight987.10 g/mol
Exact Mass986.38
IUPAC Name11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine
SMILESFC(F)(F)c1c(N2c3ccccc3CCc3ccccc32)c(N2c3ccccc3CCc3ccccc32)c(N2c3ccccc3CCc3ccccc32)c(C(F)(F)F)c1N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C64H48F6N4/c65-63(66,67)57-59(71-49-25-9-1-17-41(49)33-34-42-18-2-10-26-50(42)71)58(64(68,69)70)61(73-53-29-13-5-21-45(53)37-38-46-22-6-14-30-54(46)73)62(74-55-31-15-7-23-47(55)39-40-48-24-8-16-32-56(48)74)60(57)72-51-27-11-3-19-43(51)35-36-44-20-4-12-28-52(44)72/h1-32H,33-40H2
InChIKeyWGRZQNZOVAUBIK-UHFFFAOYSA-N
XLogP18.00
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.10
LogP ≤ 518.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine with MolForge

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Related Compounds

10-[3-(9H-acridin-10-yl)-4,5-difluoro-2,6-bis(trifluoromethyl)phenyl]-9H-acridine
CID 134169811
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
10-[3,5-di(phenoxazin-10-yl)-2,4,6-tris(trifluoromethyl)phenyl]phenoxazine
CID 154940540
11-[3,5-bis(benzo[b][1]benzazepin-11-yl)-2,4-difluoro-6-(trifluoromethyl)phenyl]benzo[b][1]benzazepine
CID 134169911
2,3,4,6-tetra(phenoxazin-10-yl)-5-(trifluoromethyl)benzonitrile
CID 134169853
11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine
CID 100915206
1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1-benzazocine-2,4-dione
CID 164678078
4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline
CID 59935116
10-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-9H-acridine
CID 162503001
11-pyridin-2-yl-5,6-dihydrobenzo[b][1]benzazepine
CID 132545002
1-fluoro-3,4-dihydro-2H-quinoline
CID 141340619
7,12-bis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)benzo[j]phenanthridine
CID 59183478

Frequently Asked Questions

What is the IUPAC name of 11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine (CID 134169828) is 11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine is FC(F)(F)c1c(N2c3ccccc3CCc3ccccc32)c(N2c3ccccc3CCc3ccccc32)c(N2c3ccccc3CCc3ccccc32)c(C(F)(F)F)c1N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is WGRZQNZOVAUBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48F6N4/c65-63(66,67)57-59(71-49-25-9-1-17-41(49)33-34-42-18-2-10-26-50(42)71)58(64(68,69)70)61(73-53-29-13-5-21-45(53)37-38-46-22-6-14-30-54(46)73)62(74-55-31-15-7-23-47(55)39-40-48-24-8-16-32-56(48)74)60(57)72-51-27-11-3-19-43(51)35-36-44-20-4-12-28-52(44)72/h1-32H,33-40H2.
What are the key properties of 11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine?
11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 987.10 g/mol, XLogP of 18.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2,4,6-tris(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,5-bis(trifluoromethyl)phenyl]-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 134169828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).