3,6-ditert-butyl-1-(cyclopenta-2,4-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene

C29H36 — CID 164524243

IUPAC3,6-ditert-butyl-1-(cyclopenta-2,4-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene
SMILESCc1cc2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)c(CC3C=CC=C3)c1C2
InChIInChI=1S/C29H36/c1-18-13-21-15-24-22(14-20-11-9-10-12-20)19(2)27(29(6,7)8)17-25(24)23(21)16-26(18)28(3,4)5/h9-13,16-17,20H,14-15H2,1-8H3
InChIKeyIQPPUTYPWPIGPD-UHFFFAOYSA-N
MW384.61 g/mol
LogP7.75
Rot. Bonds2

About 3,6-ditert-butyl-1-(cyclopenta-2,4-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene

3,6-ditert-butyl-1-(cyclopenta-2,4-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene (PubChem CID 164524243) has the molecular formula C29H36 and a molecular weight of 384.61 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-(cyclopenta-2,4-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene.

Molecular Properties

Compound Name3,6-ditert-butyl-1-(cyclopenta-2,4-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene
PubChem CID164524243
Molecular FormulaC29H36
Molecular Weight384.61 g/mol
Exact Mass384.28
IUPAC Name3,6-ditert-butyl-1-(cyclopenta-2,4-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene
SMILESCc1cc2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)c(CC3C=CC=C3)c1C2
InChIInChI=1S/C29H36/c1-18-13-21-15-24-22(14-20-11-9-10-12-20)19(2)27(29(6,7)8)17-25(24)23(21)16-26(18)28(3,4)5/h9-13,16-17,20H,14-15H2,1-8H3
InChIKeyIQPPUTYPWPIGPD-UHFFFAOYSA-N
XLogP7.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-(cyclopenta-2,4-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene?
The IUPAC name of 3,6-ditert-butyl-1-(cyclopenta-2,4-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene (CID 164524243) is 3,6-ditert-butyl-1-(cyclopenta-2,4-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene.
What is the SMILES notation for 3,6-ditert-butyl-1-(cyclopenta-2,4-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene?
The canonical SMILES for 3,6-ditert-butyl-1-(cyclopenta-2,4-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene is Cc1cc2c(cc1C(C)(C)C)-c1cc(C(C)(C)C)c(C)c(CC3C=CC=C3)c1C2.
What is the InChIKey of 3,6-ditert-butyl-1-(cyclopenta-2,4-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene?
The InChIKey is IQPPUTYPWPIGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36/c1-18-13-21-15-24-22(14-20-11-9-10-12-20)19(2)27(29(6,7)8)17-25(24)23(21)16-26(18)28(3,4)5/h9-13,16-17,20H,14-15H2,1-8H3.
What are the key properties of 3,6-ditert-butyl-1-(cyclopenta-2,4-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene?
3,6-ditert-butyl-1-(cyclopenta-2,4-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene has a molecular weight of 384.61 g/mol, XLogP of 7.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-(cyclopenta-2,4-dien-1-ylmethyl)-2,7-dimethyl-9H-fluorene is sourced from PubChem (CID 164524243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).