2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene]

C33H33Br — CID 142508933

IUPAC2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene]
SMILESC=C/C=C\C1=C(Br)C2(c3ccccc31)c1cc(C(C)(C)C)ccc1-c1ccc(C(C)(C)C)cc12
InChIInChI=1S/C33H33Br/c1-8-9-12-26-23-13-10-11-14-27(23)33(30(26)34)28-19-21(31(2,3)4)15-17-24(28)25-18-16-22(20-29(25)33)32(5,6)7/h8-20H,1H2,2-7H3/b12-9-
InChIKeyNEEDQLZGCRHELY-XFXZXTDPSA-N
MW509.53 g/mol
LogP9.46
Rot. Bonds2

About 2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene]

2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene] (PubChem CID 142508933) has the molecular formula C33H33Br and a molecular weight of 509.53 g/mol. Its IUPAC name is 2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene].

Molecular Properties

Compound Name2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene]
PubChem CID142508933
Molecular FormulaC33H33Br
Molecular Weight509.53 g/mol
Exact Mass508.18
IUPAC Name2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene]
SMILESC=C/C=C\C1=C(Br)C2(c3ccccc31)c1cc(C(C)(C)C)ccc1-c1ccc(C(C)(C)C)cc12
InChIInChI=1S/C33H33Br/c1-8-9-12-26-23-13-10-11-14-27(23)33(30(26)34)28-19-21(31(2,3)4)15-17-24(28)25-18-16-22(20-29(25)33)32(5,6)7/h8-20H,1H2,2-7H3/b12-9-
InChIKeyNEEDQLZGCRHELY-XFXZXTDPSA-N
XLogP9.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene] with MolForge

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Related Compounds

2-tert-butyl-9,9'-spirobi[fluorene];2,2-dimethylpropane;ethane
CID 167665331
3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene]
CID 89150368
9'-bromo-2-tert-butylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]
CID 153288141
2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-amine
CID 151739192
3,6-ditert-butyl-9,9'-spirobi[fluorene]
CID 156624536
CID 174069072
CID 174069072
2'-[(1Z)-buta-1,3-dienyl]-3'-methylspiro[fluorene-9,1'-indene]
CID 154561467
2,7-ditert-butyl-9-[2-[2-(2,7-ditert-butyl-9-hydroxyfluoren-9-yl)phenyl]phenyl]fluoren-9-ol
CID 10055798
2,7-ditert-butylspiro[fluorene-9,9'-xanthene]
CID 90153663
2-bromo-7-tert-butylspiro[fluorene-9,9'-thioxanthene]
CID 170180910
3-tert-butylspiro[9H-anthracene-10,9'-fluorene]
CID 175918743
2',7'-ditert-butylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]
CID 156896533

Frequently Asked Questions

What is the IUPAC name of 2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene]?
The IUPAC name of 2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene] (CID 142508933) is 2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene].
What is the SMILES notation for 2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene]?
The canonical SMILES for 2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene] is C=C/C=C\C1=C(Br)C2(c3ccccc31)c1cc(C(C)(C)C)ccc1-c1ccc(C(C)(C)C)cc12.
What is the InChIKey of 2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene]?
The InChIKey is NEEDQLZGCRHELY-XFXZXTDPSA-N. The full InChI is InChI=1S/C33H33Br/c1-8-9-12-26-23-13-10-11-14-27(23)33(30(26)34)28-19-21(31(2,3)4)15-17-24(28)25-18-16-22(20-29(25)33)32(5,6)7/h8-20H,1H2,2-7H3/b12-9-.
What are the key properties of 2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene]?
2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene] has a molecular weight of 509.53 g/mol, XLogP of 9.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-bromo-3'-[(1Z)-buta-1,3-dienyl]-2,7-ditert-butylspiro[fluorene-9,1'-indene] is sourced from PubChem (CID 142508933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).