4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline

C43H50N2 — CID 140870415

IUPAC4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2)(c2cc(C(C)(C)C)cc3c2Cc2ccc(C(C)(C)C)cc2-3)C2C=CC=C2)cc1
InChIInChI=1S/C43H50N2/c1-41(2,3)33-16-15-29-25-39-38(37(29)26-33)27-34(42(4,5)6)28-40(39)43(30-13-11-12-14-30,31-17-21-35(22-18-31)44(7)8)32-19-23-36(24-20-32)45(9)10/h11-24,26-28,30H,25H2,1-10H3
InChIKeyTXMPNXLGJHSVMO-UHFFFAOYSA-N
MW594.89 g/mol
LogP10.06
Rot. Bonds6

About 4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline

4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline (PubChem CID 140870415) has the molecular formula C43H50N2 and a molecular weight of 594.89 g/mol. Its IUPAC name is 4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
PubChem CID140870415
Molecular FormulaC43H50N2
Molecular Weight594.89 g/mol
Exact Mass594.40
IUPAC Name4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2)(c2cc(C(C)(C)C)cc3c2Cc2ccc(C(C)(C)C)cc2-3)C2C=CC=C2)cc1
InChIInChI=1S/C43H50N2/c1-41(2,3)33-16-15-29-25-39-38(37(29)26-33)27-34(42(4,5)6)28-40(39)43(30-13-11-12-14-30,31-17-21-35(22-18-31)44(7)8)32-19-23-36(24-20-32)45(9)10/h11-24,26-28,30H,25H2,1-10H3
InChIKeyTXMPNXLGJHSVMO-UHFFFAOYSA-N
XLogP10.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.89
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-bromo-3,6-ditert-butyl-9H-fluorene
CID 152720081
3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl-bis(4-methylphenyl)methyl]-2,7-dimethyl-9H-fluorene
CID 141456795
3,6-ditert-butyl-1-[2-[3-(2-methylbutan-2-yl)cyclopenta-2,4-dien-1-yl]propan-2-yl]-9H-fluorene
CID 131725126
3,6-ditert-butyl-1-[cyclopenta-2,4-dien-1-yl(phenyl)methyl]-9H-fluorene
CID 151934582
1,3-ditert-butyl-9H-fluorene
CID 175163483
2,7-ditert-butyl-1-(cyclohexyl-cyclopenta-2,4-dien-1-yl-phenylmethyl)-9H-fluorene
CID 150160280
5-tert-butyl-2-[[4-(dimethylamino)phenyl]methylidene]-3H-inden-1-one
CID 165341499
2,6-ditert-butyl-9H-fluorene;dichlorotitanium
CID 174369876
2-[[1-[(3,6-ditert-butyl-9H-fluoren-1-yl)-diphenylmethyl]cyclopenta-2,4-dien-1-yl]methyl]prop-2-enyl-trimethylsilane
CID 155595892
3,12,20,29-tetratert-butyloctacyclo[23.8.0.04,32.07,31.010,15.014,18.017,22.028,33]tritriaconta-1(25),2,4(32),5,7(31),10(15),11,13,17(22),18,20,26,28(33),29-tetradecaene
CID 102246847
2,7-ditert-butyl-1-cyclopenta-2,4-dien-1-yl-3-ethyl-9H-fluorene
CID 140974176
3,6-ditert-butyl-2-(3-tert-butylcyclopenta-2,4-dien-1-yl)-9H-fluorene
CID 158139554

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline (CID 140870415) is 4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline is CN(C)c1ccc(C(c2ccc(N(C)C)cc2)(c2cc(C(C)(C)C)cc3c2Cc2ccc(C(C)(C)C)cc2-3)C2C=CC=C2)cc1.
What is the InChIKey of 4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline?
The InChIKey is TXMPNXLGJHSVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N2/c1-41(2,3)33-16-15-29-25-39-38(37(29)26-33)27-34(42(4,5)6)28-40(39)43(30-13-11-12-14-30,31-17-21-35(22-18-31)44(7)8)32-19-23-36(24-20-32)45(9)10/h11-24,26-28,30H,25H2,1-10H3.
What are the key properties of 4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline?
4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline has a molecular weight of 594.89 g/mol, XLogP of 10.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopenta-2,4-dien-1-yl-(3,6-ditert-butyl-9H-fluoren-1-yl)-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 140870415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).