1-butyl-4-phenyl-5-(1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-9H-fluorene

C32H34O — CID 70139593

IUPAC1-butyl-4-phenyl-5-(1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-9H-fluorene
SMILESCCCCc1ccc(-c2ccccc2)c2c1Cc1cccc(C3(OC(C)C)C=CC=CC3)c1-2
InChIInChI=1S/C32H34O/c1-4-5-13-25-18-19-27(24-14-8-6-9-15-24)31-28(25)22-26-16-12-17-29(30(26)31)32(33-23(2)3)20-10-7-11-21-32/h6-12,14-20,23H,4-5,13,21-22H2,1-3H3
InChIKeyAROBBUZHAAFOMS-UHFFFAOYSA-N
MW434.62 g/mol
LogP8.40
Rot. Bonds7

About 1-butyl-4-phenyl-5-(1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-9H-fluorene

1-butyl-4-phenyl-5-(1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-9H-fluorene (PubChem CID 70139593) has the molecular formula C32H34O and a molecular weight of 434.62 g/mol. Its IUPAC name is 1-butyl-4-phenyl-5-(1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-9H-fluorene.

Molecular Properties

Compound Name1-butyl-4-phenyl-5-(1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-9H-fluorene
PubChem CID70139593
Molecular FormulaC32H34O
Molecular Weight434.62 g/mol
Exact Mass434.26
IUPAC Name1-butyl-4-phenyl-5-(1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-9H-fluorene
SMILESCCCCc1ccc(-c2ccccc2)c2c1Cc1cccc(C3(OC(C)C)C=CC=CC3)c1-2
InChIInChI=1S/C32H34O/c1-4-5-13-25-18-19-27(24-14-8-6-9-15-24)31-28(25)22-26-16-12-17-29(30(26)31)32(33-23(2)3)20-10-7-11-21-32/h6-12,14-20,23H,4-5,13,21-22H2,1-3H3
InChIKeyAROBBUZHAAFOMS-UHFFFAOYSA-N
XLogP8.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-phenyl-5-(1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-9H-fluorene?
The IUPAC name of 1-butyl-4-phenyl-5-(1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-9H-fluorene (CID 70139593) is 1-butyl-4-phenyl-5-(1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-9H-fluorene.
What is the SMILES notation for 1-butyl-4-phenyl-5-(1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-9H-fluorene?
The canonical SMILES for 1-butyl-4-phenyl-5-(1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-9H-fluorene is CCCCc1ccc(-c2ccccc2)c2c1Cc1cccc(C3(OC(C)C)C=CC=CC3)c1-2.
What is the InChIKey of 1-butyl-4-phenyl-5-(1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-9H-fluorene?
The InChIKey is AROBBUZHAAFOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O/c1-4-5-13-25-18-19-27(24-14-8-6-9-15-24)31-28(25)22-26-16-12-17-29(30(26)31)32(33-23(2)3)20-10-7-11-21-32/h6-12,14-20,23H,4-5,13,21-22H2,1-3H3.
What are the key properties of 1-butyl-4-phenyl-5-(1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-9H-fluorene?
1-butyl-4-phenyl-5-(1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-9H-fluorene has a molecular weight of 434.62 g/mol, XLogP of 8.40, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-phenyl-5-(1-propan-2-yloxycyclohexa-2,4-dien-1-yl)-9H-fluorene is sourced from PubChem (CID 70139593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).