2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-enyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene

C45H62 — CID 58085567

IUPAC2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-enyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
SMILESC=CCCC(CC1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21)C1C2C=C(C)C=CC2C2C=CC(C(C)(C)C)=CC21
InChIInChI=1S/C45H62/c1-12-13-14-29(42-40-23-28(2)15-19-35(40)36-22-18-32(27-41(36)42)45(9,10)11)24-37-38-25-30(43(3,4)5)16-20-33(38)34-21-17-31(26-39(34)37)44(6,7)8/h12,15-23,25-27,29,33-42H,1,13-14,24H2,2-11H3
InChIKeyFXMKYMZZDYGZLP-UHFFFAOYSA-N
MW602.99 g/mol
LogP12.29
Rot. Bonds6

About 2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-enyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene

2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-enyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene (PubChem CID 58085567) has the molecular formula C45H62 and a molecular weight of 602.99 g/mol. Its IUPAC name is 2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-enyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene.

Molecular Properties

Compound Name2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-enyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
PubChem CID58085567
Molecular FormulaC45H62
Molecular Weight602.99 g/mol
Exact Mass602.49
IUPAC Name2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-enyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
SMILESC=CCCC(CC1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21)C1C2C=C(C)C=CC2C2C=CC(C(C)(C)C)=CC21
InChIInChI=1S/C45H62/c1-12-13-14-29(42-40-23-28(2)15-19-35(40)36-22-18-32(27-41(36)42)45(9,10)11)24-37-38-25-30(43(3,4)5)16-20-33(38)34-21-17-31(26-39(34)37)44(6,7)8/h12,15-23,25-27,29,33-42H,1,13-14,24H2,2-11H3
InChIKeyFXMKYMZZDYGZLP-UHFFFAOYSA-N
XLogP12.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.99
LogP ≤ 512.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-enyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-enyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The IUPAC name of 2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-enyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene (CID 58085567) is 2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-enyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene.
What is the SMILES notation for 2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-enyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The canonical SMILES for 2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-enyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene is C=CCCC(CC1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21)C1C2C=C(C)C=CC2C2C=CC(C(C)(C)C)=CC21.
What is the InChIKey of 2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-enyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
The InChIKey is FXMKYMZZDYGZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62/c1-12-13-14-29(42-40-23-28(2)15-19-35(40)36-22-18-32(27-41(36)42)45(9,10)11)24-37-38-25-30(43(3,4)5)16-20-33(38)34-21-17-31(26-39(34)37)44(6,7)8/h12,15-23,25-27,29,33-42H,1,13-14,24H2,2-11H3.
What are the key properties of 2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-enyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene?
2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-enyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene has a molecular weight of 602.99 g/mol, XLogP of 12.29, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)hex-5-enyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene is sourced from PubChem (CID 58085567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).