4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline

C40H34N2 — CID 140702285

IUPAC4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline
SMILES[C-]#[N+]c1ccc2c(c1)C(CCC)(CCC)c1cc(C#Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc1-2
InChIInChI=1S/C40H34N2/c1-4-26-40(27-5-2)38-28-31(20-24-36(38)37-25-21-32(41-3)29-39(37)40)17-16-30-18-22-35(23-19-30)42(33-12-8-6-9-13-33)34-14-10-7-11-15-34/h6-15,18-25,28-29H,4-5,26-27H2,1-2H3
InChIKeyLPDYPHYAQHLMNB-UHFFFAOYSA-N
MW542.73 g/mol
LogP10.97
Rot. Bonds7

About 4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline

4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline (PubChem CID 140702285) has the molecular formula C40H34N2 and a molecular weight of 542.73 g/mol. Its IUPAC name is 4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline
PubChem CID140702285
Molecular FormulaC40H34N2
Molecular Weight542.73 g/mol
Exact Mass542.27
IUPAC Name4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline
SMILES[C-]#[N+]c1ccc2c(c1)C(CCC)(CCC)c1cc(C#Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc1-2
InChIInChI=1S/C40H34N2/c1-4-26-40(27-5-2)38-28-31(20-24-36(38)37-25-21-32(41-3)29-39(37)40)17-16-30-18-22-35(23-19-30)42(33-12-8-6-9-13-33)34-14-10-7-11-15-34/h6-15,18-25,28-29H,4-5,26-27H2,1-2H3
InChIKeyLPDYPHYAQHLMNB-UHFFFAOYSA-N
XLogP10.97
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-7-isocyano-9,9-dipropylfluorene
CID 140702286
9-butyl-2-N,2-N,7-N,7-N-tetraphenyl-9-propylfluorene-2,7-diamine
CID 71228215
4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline
CID 153392984
4-[2-(7-ethynyl-9,9-dimethylfluoren-2-yl)ethynyl]-N,N-diphenylaniline
CID 102033212
9,9-diethyl-7-ethynyl-N,N-diphenylfluoren-2-amine;gold(1+);triphenylphosphanium
CID 168830141
4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile
CID 140926370
2,7-bis[2-(4-ethynylphenyl)ethynyl]-9,9-dihexylfluorene
CID 101259666
2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
2-N,2-N,7-N-tris(9,9-diethylfluoren-2-yl)-9,9-diethyl-7-N-phenylfluorene-2,7-diamine
CID 23561815
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960
4-[(9,9-diphenylfluoren-2-yl)-[6-(N-(9,9-diphenylfluoren-2-yl)-4-isocyanoanilino)-9-phenylcarbazol-3-yl]amino]benzonitrile
CID 123836837

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline (CID 140702285) is 4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline is [C-]#[N+]c1ccc2c(c1)C(CCC)(CCC)c1cc(C#Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc1-2.
What is the InChIKey of 4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline?
The InChIKey is LPDYPHYAQHLMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2/c1-4-26-40(27-5-2)38-28-31(20-24-36(38)37-25-21-32(41-3)29-39(37)40)17-16-30-18-22-35(23-19-30)42(33-12-8-6-9-13-33)34-14-10-7-11-15-34/h6-15,18-25,28-29H,4-5,26-27H2,1-2H3.
What are the key properties of 4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline?
4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline has a molecular weight of 542.73 g/mol, XLogP of 10.97, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline is sourced from PubChem (CID 140702285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).