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

C37H27N — CID 102033212

IUPAC4-[2-(7-ethynyl-9,9-dimethylfluoren-2-yl)ethynyl]-N,N-diphenylaniline
SMILESC#Cc1ccc2c(c1)C(C)(C)c1cc(C#Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc1-2
InChIInChI=1S/C37H27N/c1-4-27-19-23-33-34-24-20-29(26-36(34)37(2,3)35(33)25-27)16-15-28-17-21-32(22-18-28)38(30-11-7-5-8-12-30)31-13-9-6-10-14-31/h1,5-14,17-26H,2-3H3
InChIKeyMDHCNEWSNMJEBV-UHFFFAOYSA-N
MW485.63 g/mol
LogP8.84
Rot. Bonds3

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

4-[2-(7-ethynyl-9,9-dimethylfluoren-2-yl)ethynyl]-N,N-diphenylaniline (PubChem CID 102033212) has the molecular formula C37H27N and a molecular weight of 485.63 g/mol. Its IUPAC name is 4-[2-(7-ethynyl-9,9-dimethylfluoren-2-yl)ethynyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-(7-ethynyl-9,9-dimethylfluoren-2-yl)ethynyl]-N,N-diphenylaniline
PubChem CID102033212
Molecular FormulaC37H27N
Molecular Weight485.63 g/mol
Exact Mass485.21
IUPAC Name4-[2-(7-ethynyl-9,9-dimethylfluoren-2-yl)ethynyl]-N,N-diphenylaniline
SMILESC#Cc1ccc2c(c1)C(C)(C)c1cc(C#Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc1-2
InChIInChI=1S/C37H27N/c1-4-27-19-23-33-34-24-20-29(26-36(34)37(2,3)35(33)25-27)16-15-28-17-21-32(22-18-28)38(30-11-7-5-8-12-30)31-13-9-6-10-14-31/h1,5-14,17-26H,2-3H3
InChIKeyMDHCNEWSNMJEBV-UHFFFAOYSA-N
XLogP8.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 58.84
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

2-ethynyl-9,9-dimethyl-7-phenylfluorene
CID 59798595
9,9-dimethyl-N,N-diphenyl-7-[2-[4-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)phenyl]ethynyl]fluoren-2-amine
CID 89492402
8,8,13,13-tetramethyl-5-N,5-N,16-N,16-N-tetraphenylhexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-5,16-diamine
CID 59181773
4-[4-[2-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)ethynyl]phenoxy]-N,N-diphenylaniline
CID 71250133
9,9-dimethyl-N,N-diphenyl-7-[2-[4-(N-phenylanilino)phenyl]ethynyl]-2,3-dihydrofluoren-2-amine
CID 70870283
2-N,7-N-bis[4-(3,5-diphenylphenyl)phenyl]-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 23561352
4-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyl-4-N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 59025126
4-[2-[7'-(11,11-dimethyl-5-phenylindeno[1,2-b]carbazol-9-yl)-9,9'-spirobi[fluorene]-2'-yl]ethynyl]-N,N-diphenylaniline
CID 89403344
N-[4-[2-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121298487
4-[2-(7-isocyano-9,9-dipropylfluoren-2-yl)ethynyl]-N,N-diphenylaniline
CID 140702285
N-[4-[9-(9,9-diphenylfluoren-2-yl)fluoren-9-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 118004652
9,9-dimethyl-7-(4-phenylphenyl)-N,N-bis[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 118428445

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-ethynyl-9,9-dimethylfluoren-2-yl)ethynyl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-(7-ethynyl-9,9-dimethylfluoren-2-yl)ethynyl]-N,N-diphenylaniline (CID 102033212) is 4-[2-(7-ethynyl-9,9-dimethylfluoren-2-yl)ethynyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-(7-ethynyl-9,9-dimethylfluoren-2-yl)ethynyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-(7-ethynyl-9,9-dimethylfluoren-2-yl)ethynyl]-N,N-diphenylaniline is C#Cc1ccc2c(c1)C(C)(C)c1cc(C#Cc3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc1-2.
What is the InChIKey of 4-[2-(7-ethynyl-9,9-dimethylfluoren-2-yl)ethynyl]-N,N-diphenylaniline?
The InChIKey is MDHCNEWSNMJEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N/c1-4-27-19-23-33-34-24-20-29(26-36(34)37(2,3)35(33)25-27)16-15-28-17-21-32(22-18-28)38(30-11-7-5-8-12-30)31-13-9-6-10-14-31/h1,5-14,17-26H,2-3H3.
What are the key properties of 4-[2-(7-ethynyl-9,9-dimethylfluoren-2-yl)ethynyl]-N,N-diphenylaniline?
4-[2-(7-ethynyl-9,9-dimethylfluoren-2-yl)ethynyl]-N,N-diphenylaniline has a molecular weight of 485.63 g/mol, XLogP of 8.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-ethynyl-9,9-dimethylfluoren-2-yl)ethynyl]-N,N-diphenylaniline is sourced from PubChem (CID 102033212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).