6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile

C56H48N4 — CID 174077689

IUPAC6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile
SMILESCCC1(c2ccc(C3(c4ccccc4)c4ccccc4-c4cc(-c5nc(-c6ccccc6)nc(-c6ccc7c(C#N)cccc7c6)n5)ccc43)cc2)C[C@H](C)CC[C@H](C)C1
InChIInChI=1S/C56H48N4/c1-4-55(34-37(2)22-23-38(3)35-55)44-26-28-46(29-27-44)56(45-18-9-6-10-19-45)50-21-12-11-20-48(50)49-33-42(25-31-51(49)56)54-59-52(39-14-7-5-8-15-39)58-53(60-54)41-24-30-47-40(32-41)16-13-17-43(47)36-57/h5-21,24-33,37-38H,4,22-23,34-35H2,1-3H3/t37-,38+,55?,56?
InChIKeyCMTNXPORRJMVII-GMZAQNJYSA-N
MW777.03 g/mol
LogP13.75
Rot. Bonds7

About 6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile

6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile (PubChem CID 174077689) has the molecular formula C56H48N4 and a molecular weight of 777.03 g/mol. Its IUPAC name is 6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile
PubChem CID174077689
Molecular FormulaC56H48N4
Molecular Weight777.03 g/mol
Exact Mass776.39
IUPAC Name6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile
SMILESCCC1(c2ccc(C3(c4ccccc4)c4ccccc4-c4cc(-c5nc(-c6ccccc6)nc(-c6ccc7c(C#N)cccc7c6)n5)ccc43)cc2)C[C@H](C)CC[C@H](C)C1
InChIInChI=1S/C56H48N4/c1-4-55(34-37(2)22-23-38(3)35-55)44-26-28-46(29-27-44)56(45-18-9-6-10-19-45)50-21-12-11-20-48(50)49-33-42(25-31-51(49)56)54-59-52(39-14-7-5-8-15-39)58-53(60-54)41-24-30-47-40(32-41)16-13-17-43(47)36-57/h5-21,24-33,37-38H,4,22-23,34-35H2,1-3H3/t37-,38+,55?,56?
InChIKeyCMTNXPORRJMVII-GMZAQNJYSA-N
XLogP13.75
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.03
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile with MolForge

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Related Compounds

2-(9,9-diphenylfluoren-3-yl)-4-(4-naphthalen-1-ylnaphthalen-2-yl)-6-phenyl-1,3,5-triazine
CID 176588146
3-[3-[4-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenylphenyl]benzonitrile
CID 174077916
2-[9,9-diphenyl-6-(9-phenylfluoren-9-yl)fluoren-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 162487362
2-(9,9-diphenylfluoren-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 122416353
2-phenanthren-9-yl-4-(5-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-phenanthren-2-yl-4-phenyl-6-[4-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazine;2-phenanthren-2-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164974676
2-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-4-[4-(4-methylphenyl)naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 174077842
2-(9,9-diphenylfluoren-3-yl)-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 149082665
2-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121450656
6-[4-[4,6-bis[4-[(3S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-1,3,5-triazin-2-yl]phenyl]naphthalene-2-carbonitrile
CID 174079026
4-[4-(4-cyanophenyl)-6-[3-(9-phenyl-9-pyridin-4-ylfluoren-3-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 142384908
2-(11,11-diphenylbenzo[b]fluoren-9-yl)-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 155465435
2-(11,11-diphenylbenzo[b]fluoren-3-yl)-4-naphthalen-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 164829465

Frequently Asked Questions

What is the IUPAC name of 6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile (CID 174077689) is 6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile is CCC1(c2ccc(C3(c4ccccc4)c4ccccc4-c4cc(-c5nc(-c6ccccc6)nc(-c6ccc7c(C#N)cccc7c6)n5)ccc43)cc2)C[C@H](C)CC[C@H](C)C1.
What is the InChIKey of 6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile?
The InChIKey is CMTNXPORRJMVII-GMZAQNJYSA-N. The full InChI is InChI=1S/C56H48N4/c1-4-55(34-37(2)22-23-38(3)35-55)44-26-28-46(29-27-44)56(45-18-9-6-10-19-45)50-21-12-11-20-48(50)49-33-42(25-31-51(49)56)54-59-52(39-14-7-5-8-15-39)58-53(60-54)41-24-30-47-40(32-41)16-13-17-43(47)36-57/h5-21,24-33,37-38H,4,22-23,34-35H2,1-3H3/t37-,38+,55?,56?.
What are the key properties of 6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile?
6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile has a molecular weight of 777.03 g/mol, XLogP of 13.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[9-[4-[(3R,6S)-1-ethyl-3,6-dimethylcycloheptyl]phenyl]-9-phenylfluoren-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 174077689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).