9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene

C33H36 — CID 57245505

IUPAC9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene
SMILESCCCCC#Cc1ccc2c(c1)C(C(C)(C)C1=CC=CC1)c1cc(C#CCCCC)ccc1-2
InChIInChI=1S/C33H36/c1-5-7-9-11-15-25-19-21-28-29-22-20-26(16-12-10-8-6-2)24-31(29)32(30(28)23-25)33(3,4)27-17-13-14-18-27/h13-14,17,19-24,32H,5-10,18H2,1-4H3
InChIKeyDTGVCJWSWJMPJI-UHFFFAOYSA-N
MW432.65 g/mol
LogP8.79
Rot. Bonds6

About 9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene

9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene (PubChem CID 57245505) has the molecular formula C33H36 and a molecular weight of 432.65 g/mol. Its IUPAC name is 9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene.

Molecular Properties

Compound Name9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene
PubChem CID57245505
Molecular FormulaC33H36
Molecular Weight432.65 g/mol
Exact Mass432.28
IUPAC Name9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene
SMILESCCCCC#Cc1ccc2c(c1)C(C(C)(C)C1=CC=CC1)c1cc(C#CCCCC)ccc1-2
InChIInChI=1S/C33H36/c1-5-7-9-11-15-25-19-21-28-29-22-20-26(16-12-10-8-6-2)24-31(29)32(30(28)23-25)33(3,4)27-17-13-14-18-27/h13-14,17,19-24,32H,5-10,18H2,1-4H3
InChIKeyDTGVCJWSWJMPJI-UHFFFAOYSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene with MolForge

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Related Compounds

9-(2-cyclopenta-1,3-dien-1-ylhexan-2-yl)-9H-fluorene;dihydrochloride
CID 174295322
2-hex-1-ynylnaphthalene
CID 15311977
2,7-bis(hex-1-ynyl)-9H-carbazole
CID 165358279
4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
1-ethynyl-4-hex-1-ynylbenzene
CID 19050497
4-hex-1-ynylaniline
CID 11845914
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
2,7-ditert-butyl-9-[cyclopenta-1,3-dien-1-yl-bis(4-fluorophenyl)methyl]-9H-fluorene
CID 170908798
3-hex-1-ynylbenzonitrile
CID 86099197
1-bromo-3-hex-1-ynylbenzene
CID 101374896
(4-hex-1-ynylphenyl)methanol
CID 101212882
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311

Frequently Asked Questions

What is the IUPAC name of 9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene?
The IUPAC name of 9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene (CID 57245505) is 9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene.
What is the SMILES notation for 9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene?
The canonical SMILES for 9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene is CCCCC#Cc1ccc2c(c1)C(C(C)(C)C1=CC=CC1)c1cc(C#CCCCC)ccc1-2.
What is the InChIKey of 9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene?
The InChIKey is DTGVCJWSWJMPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36/c1-5-7-9-11-15-25-19-21-28-29-22-20-26(16-12-10-8-6-2)24-31(29)32(30(28)23-25)33(3,4)27-17-13-14-18-27/h13-14,17,19-24,32H,5-10,18H2,1-4H3.
What are the key properties of 9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene?
9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene has a molecular weight of 432.65 g/mol, XLogP of 8.79, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-cyclopenta-1,3-dien-1-ylpropan-2-yl)-2,7-bis(hex-1-ynyl)-9H-fluorene is sourced from PubChem (CID 57245505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).