9-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]-2-methyl-9-[(2Z)-penta-2,4-dienyl]fluorene

C31H32 — CID 142481380

IUPAC9-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]-2-methyl-9-[(2Z)-penta-2,4-dienyl]fluorene
SMILESC=C/C=C\CC1(c2ccccc2C(C)(C)C(=C)C)c2ccccc2-c2ccc(C)cc21
InChIInChI=1S/C31H32/c1-7-8-13-20-31(28-17-12-11-16-27(28)30(5,6)22(2)3)26-15-10-9-14-24(26)25-19-18-23(4)21-29(25)31/h7-19,21H,1-2,20H2,3-6H3/b13-8-
InChIKeyNCRBPYUGFZUQRR-JYRVWZFOSA-N
MW404.60 g/mol
LogP8.30
Rot. Bonds6

About 9-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]-2-methyl-9-[(2Z)-penta-2,4-dienyl]fluorene

9-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]-2-methyl-9-[(2Z)-penta-2,4-dienyl]fluorene (PubChem CID 142481380) has the molecular formula C31H32 and a molecular weight of 404.60 g/mol. Its IUPAC name is 9-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]-2-methyl-9-[(2Z)-penta-2,4-dienyl]fluorene.

Molecular Properties

Compound Name9-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]-2-methyl-9-[(2Z)-penta-2,4-dienyl]fluorene
PubChem CID142481380
Molecular FormulaC31H32
Molecular Weight404.60 g/mol
Exact Mass404.25
IUPAC Name9-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]-2-methyl-9-[(2Z)-penta-2,4-dienyl]fluorene
SMILESC=C/C=C\CC1(c2ccccc2C(C)(C)C(=C)C)c2ccccc2-c2ccc(C)cc21
InChIInChI=1S/C31H32/c1-7-8-13-20-31(28-17-12-11-16-27(28)30(5,6)22(2)3)26-15-10-9-14-24(26)25-19-18-23(4)21-29(25)31/h7-19,21H,1-2,20H2,3-6H3/b13-8-
InChIKeyNCRBPYUGFZUQRR-JYRVWZFOSA-N
XLogP8.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,7-dimethyl-9,9-bis[(2E)-penta-2,4-dienyl]fluorene
CID 58282088
(3Z,5Z)-hepta-1,3,5-triene;2-methyl-9,9'-spirobi[fluorene]
CID 144810497
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
CID 58607554
CID 58607554
ethane;methane;2,9,9-trimethylfluorene
CID 144920604
14-[(2Z,4Z)-hepta-2,4-dien-6-ynyl]-14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 145092871
1',3'-ditert-butyl-7'-methyl-9,9'-spirobi[fluorene]
CID 163289482
2',9,9-trimethylspiro[anthracene-10,9'-fluorene]
CID 142504500
2,10,10-trimethyl-9H-phenanthrene
CID 175802483
2,6-dimethyl-9,9'-spirobi[fluorene];3,3'-dimethyl-9,9'-spirobi[fluorene];ethane
CID 159071810
2,9-dimethyl-9-propylfluorene
CID 58051803
2,7-dimethyl-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene
CID 123493636

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]-2-methyl-9-[(2Z)-penta-2,4-dienyl]fluorene?
The IUPAC name of 9-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]-2-methyl-9-[(2Z)-penta-2,4-dienyl]fluorene (CID 142481380) is 9-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]-2-methyl-9-[(2Z)-penta-2,4-dienyl]fluorene.
What is the SMILES notation for 9-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]-2-methyl-9-[(2Z)-penta-2,4-dienyl]fluorene?
The canonical SMILES for 9-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]-2-methyl-9-[(2Z)-penta-2,4-dienyl]fluorene is C=C/C=C\CC1(c2ccccc2C(C)(C)C(=C)C)c2ccccc2-c2ccc(C)cc21.
What is the InChIKey of 9-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]-2-methyl-9-[(2Z)-penta-2,4-dienyl]fluorene?
The InChIKey is NCRBPYUGFZUQRR-JYRVWZFOSA-N. The full InChI is InChI=1S/C31H32/c1-7-8-13-20-31(28-17-12-11-16-27(28)30(5,6)22(2)3)26-15-10-9-14-24(26)25-19-18-23(4)21-29(25)31/h7-19,21H,1-2,20H2,3-6H3/b13-8-.
What are the key properties of 9-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]-2-methyl-9-[(2Z)-penta-2,4-dienyl]fluorene?
9-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]-2-methyl-9-[(2Z)-penta-2,4-dienyl]fluorene has a molecular weight of 404.60 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]-2-methyl-9-[(2Z)-penta-2,4-dienyl]fluorene is sourced from PubChem (CID 142481380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).