4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline

C81H51N — CID 146504426

IUPAC4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline
SMILESC(#CC1(c2ccc(N(c3ccc(C4(C#Cc5ccccc5)c5ccccc5-c5ccccc54)cc3)c3ccc(C4(C#Cc5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)c2ccccc2-c2ccccc21)c1ccccc1
InChIInChI=1S/C81H51N/c1-4-22-58(23-5-1)52-55-79(73-34-16-10-28-67(73)68-29-11-17-35-74(68)79)61-40-46-64(47-41-61)82(65-48-42-62(43-49-65)80(56-53-59-24-6-2-7-25-59)75-36-18-12-30-69(75)70-31-13-19-37-76(70)80)66-50-44-63(45-51-66)81(57-54-60-26-8-3-9-27-60)77-38-20-14-32-71(77)72-33-15-21-39-78(72)81/h1-51H
InChIKeyYNORPFIJMPWQET-UHFFFAOYSA-N
MW1038.31 g/mol
LogP18.26
Rot. Bonds6

About 4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline

4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline (PubChem CID 146504426) has the molecular formula C81H51N and a molecular weight of 1038.31 g/mol. Its IUPAC name is 4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline.

Molecular Properties

Compound Name4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline
PubChem CID146504426
Molecular FormulaC81H51N
Molecular Weight1038.31 g/mol
Exact Mass1037.40
IUPAC Name4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline
SMILESC(#CC1(c2ccc(N(c3ccc(C4(C#Cc5ccccc5)c5ccccc5-c5ccccc54)cc3)c3ccc(C4(C#Cc5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)c2ccccc2-c2ccccc21)c1ccccc1
InChIInChI=1S/C81H51N/c1-4-22-58(23-5-1)52-55-79(73-34-16-10-28-67(73)68-29-11-17-35-74(68)79)61-40-46-64(47-41-61)82(65-48-42-62(43-49-65)80(56-53-59-24-6-2-7-25-59)75-36-18-12-30-69(75)70-31-13-19-37-76(70)80)66-50-44-63(45-51-66)81(57-54-60-26-8-3-9-27-60)77-38-20-14-32-71(77)72-33-15-21-39-78(72)81/h1-51H
InChIKeyYNORPFIJMPWQET-UHFFFAOYSA-N
XLogP18.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.31
LogP ≤ 518.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,3-diphenyl-N-[3-[9-phenyl-9-(2-phenylethynyl)fluoren-2-yl]phenyl]aniline
CID 167217938
9-naphthalen-2-yl-N-phenyl-9-(2-phenylethynyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 171727516
2-[4-[9-oxo-2-(2-phenylethynyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]-2-(2-phenylethynyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
CID 153299282
9-naphthalen-2-yl-N-phenyl-9-(2-phenylethynyl)-N-(4-phenylphenyl)fluoren-4-amine
CID 167218091
4-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)-N-[4-(1-pentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaenyl)phenyl]-N-phenylaniline
CID 134944054
N-(4-carbazol-9-ylphenyl)-N,9-diphenyl-9-(2-phenylethynyl)fluoren-4-amine
CID 171727614
9-dibenzofuran-3-yl-N,N-diphenyl-9-(2-phenylethynyl)fluoren-4-amine
CID 171727514
9,9-diphenyl-N,N-bis[4-(9-phenylfluoren-9-yl)phenyl]fluoren-3-amine
CID 121464369
9-[4-[4-(9-hydroxyfluoren-9-yl)-N-[4-(9-hydroxyfluoren-9-yl)phenyl]anilino]phenyl]fluoren-9-ol
CID 146504428
9-prop-1-ynyl-9-[4-[4-(9-prop-1-ynylfluoren-9-yl)phenyl]phenyl]fluorene
CID 153299320
4-[9-(4,6-diphenyl-2-pyridinyl)fluoren-9-yl]-N,N-diphenylaniline
CID 121461490
5-[9-(2-phenylethynyl)xanthen-9-yl]-2-[5-[9-(2-phenylethynyl)xanthen-9-yl]-2-pyridinyl]pyridine
CID 153299294

Frequently Asked Questions

What is the IUPAC name of 4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline?
The IUPAC name of 4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline (CID 146504426) is 4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline.
What is the SMILES notation for 4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline?
The canonical SMILES for 4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline is C(#CC1(c2ccc(N(c3ccc(C4(C#Cc5ccccc5)c5ccccc5-c5ccccc54)cc3)c3ccc(C4(C#Cc5ccccc5)c5ccccc5-c5ccccc54)cc3)cc2)c2ccccc2-c2ccccc21)c1ccccc1.
What is the InChIKey of 4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline?
The InChIKey is YNORPFIJMPWQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H51N/c1-4-22-58(23-5-1)52-55-79(73-34-16-10-28-67(73)68-29-11-17-35-74(68)79)61-40-46-64(47-41-61)82(65-48-42-62(43-49-65)80(56-53-59-24-6-2-7-25-59)75-36-18-12-30-69(75)70-31-13-19-37-76(70)80)66-50-44-63(45-51-66)81(57-54-60-26-8-3-9-27-60)77-38-20-14-32-71(77)72-33-15-21-39-78(72)81/h1-51H.
What are the key properties of 4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline?
4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline has a molecular weight of 1038.31 g/mol, XLogP of 18.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(2-phenylethynyl)fluoren-9-yl]-N,N-bis[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]aniline is sourced from PubChem (CID 146504426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).