3-[9-(2-cyanoethyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanenitrile

C45H38N4 — CID 14597878

IUPAC3-[9-(2-cyanoethyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanenitrile
SMILESCc1cccc(N(c2ccccc2)c2ccc3c(c2)C(CCC#N)(CCC#N)c2cc(N(c4ccccc4)c4cccc(C)c4)ccc2-3)c1
InChIInChI=1S/C45H38N4/c1-33-13-9-19-37(29-33)48(35-15-5-3-6-16-35)39-21-23-41-42-24-22-40(32-44(42)45(25-11-27-46,26-12-28-47)43(41)31-39)49(36-17-7-4-8-18-36)38-20-10-14-34(2)30-38/h3-10,13-24,29-32H,11-12,25-26H2,1-2H3
InChIKeyMWJHGLYWEJAPRF-UHFFFAOYSA-N
MW634.83 g/mol
LogP12.12
Rot. Bonds10

About 3-[9-(2-cyanoethyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanenitrile

3-[9-(2-cyanoethyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanenitrile (PubChem CID 14597878) has the molecular formula C45H38N4 and a molecular weight of 634.83 g/mol. Its IUPAC name is 3-[9-(2-cyanoethyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanenitrile.

Molecular Properties

Compound Name3-[9-(2-cyanoethyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanenitrile
PubChem CID14597878
Molecular FormulaC45H38N4
Molecular Weight634.83 g/mol
Exact Mass634.31
IUPAC Name3-[9-(2-cyanoethyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanenitrile
SMILESCc1cccc(N(c2ccccc2)c2ccc3c(c2)C(CCC#N)(CCC#N)c2cc(N(c4ccccc4)c4cccc(C)c4)ccc2-3)c1
InChIInChI=1S/C45H38N4/c1-33-13-9-19-37(29-33)48(35-15-5-3-6-16-35)39-21-23-41-42-24-22-40(32-44(42)45(25-11-27-46,26-12-28-47)43(41)31-39)49(36-17-7-4-8-18-36)38-20-10-14-34(2)30-38/h3-10,13-24,29-32H,11-12,25-26H2,1-2H3
InChIKeyMWJHGLYWEJAPRF-UHFFFAOYSA-N
XLogP12.12
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.83
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
2-N,2-N,7-N-tris(9,9-diethylfluoren-2-yl)-9,9-diethyl-7-N-phenylfluorene-2,7-diamine
CID 23561815
9-butyl-2-N,2-N,7-N,7-N-tetraphenyl-9-propylfluorene-2,7-diamine
CID 71228215
N-(9,9-dimethylfluoren-2-yl)-11,11-diethyl-N-(3-methylphenyl)benzo[b]fluoren-2-amine
CID 177080145
9,9-dimethyl-N-(3-methylphenyl)-7-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 118428426
7-[2-[9,9-dimethyl-7-(3-methyl-N-(3-methylphenyl)anilino)fluoren-2-yl]ethenyl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 90878487
7-[(E)-2-[9,9-dimethyl-7-(N-(3-methylphenyl)anilino)fluoren-2-yl]ethenyl]-9,9-dimethyl-N-(3-methylphenyl)-N-phenylfluoren-2-amine
CID 89074664
2-methyl-N-[4-[4-(3-methyl-N-(2-methyl-9,9'-spirobi[fluorene]-2'-yl)anilino)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2'-amine
CID 89334238
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
7-bromo-9,9-diethyl-N,N-diphenylfluoren-2-amine
CID 18694816

Frequently Asked Questions

What is the IUPAC name of 3-[9-(2-cyanoethyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanenitrile?
The IUPAC name of 3-[9-(2-cyanoethyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanenitrile (CID 14597878) is 3-[9-(2-cyanoethyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanenitrile.
What is the SMILES notation for 3-[9-(2-cyanoethyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanenitrile?
The canonical SMILES for 3-[9-(2-cyanoethyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanenitrile is Cc1cccc(N(c2ccccc2)c2ccc3c(c2)C(CCC#N)(CCC#N)c2cc(N(c4ccccc4)c4cccc(C)c4)ccc2-3)c1.
What is the InChIKey of 3-[9-(2-cyanoethyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanenitrile?
The InChIKey is MWJHGLYWEJAPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N4/c1-33-13-9-19-37(29-33)48(35-15-5-3-6-16-35)39-21-23-41-42-24-22-40(32-44(42)45(25-11-27-46,26-12-28-47)43(41)31-39)49(36-17-7-4-8-18-36)38-20-10-14-34(2)30-38/h3-10,13-24,29-32H,11-12,25-26H2,1-2H3.
What are the key properties of 3-[9-(2-cyanoethyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanenitrile?
3-[9-(2-cyanoethyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanenitrile has a molecular weight of 634.83 g/mol, XLogP of 12.12, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(2-cyanoethyl)-2,7-bis(N-(3-methylphenyl)anilino)fluoren-9-yl]propanenitrile is sourced from PubChem (CID 14597878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).