4,5,9,10-tetrabromo-2,7-ditert-butylpyrene

C24H22Br4 — CID 10532051

IUPAC4,5,9,10-tetrabromo-2,7-ditert-butylpyrene
SMILESCC(C)(C)c1cc2c(Br)c(Br)c3cc(C(C)(C)C)cc4c(Br)c(Br)c(c1)c2c34
InChIInChI=1S/C24H22Br4/c1-23(2,3)11-7-13-17-14(8-11)20(26)22(28)16-10-12(24(4,5)6)9-15(18(16)17)21(27)19(13)25/h7-10H,1-6H3
InChIKeyKBEKICQYZXSFSA-UHFFFAOYSA-N
MW630.06 g/mol
LogP10.23
Rot. Bonds

About 4,5,9,10-tetrabromo-2,7-ditert-butylpyrene

4,5,9,10-tetrabromo-2,7-ditert-butylpyrene (PubChem CID 10532051) has the molecular formula C24H22Br4 and a molecular weight of 630.06 g/mol. Its IUPAC name is 4,5,9,10-tetrabromo-2,7-ditert-butylpyrene.

Molecular Properties

Compound Name4,5,9,10-tetrabromo-2,7-ditert-butylpyrene
PubChem CID10532051
Molecular FormulaC24H22Br4
Molecular Weight630.06 g/mol
Exact Mass625.85
IUPAC Name4,5,9,10-tetrabromo-2,7-ditert-butylpyrene
SMILESCC(C)(C)c1cc2c(Br)c(Br)c3cc(C(C)(C)C)cc4c(Br)c(Br)c(c1)c2c34
InChIInChI=1S/C24H22Br4/c1-23(2,3)11-7-13-17-14(8-11)20(26)22(28)16-10-12(24(4,5)6)9-15(18(16)17)21(27)19(13)25/h7-10H,1-6H3
InChIKeyKBEKICQYZXSFSA-UHFFFAOYSA-N
XLogP10.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.06
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-Bromophenanthrene
CID 11309
9-Bromoanthracene
CID 74062
6-Bromobenzo(a)pyrene
CID 30545
1-Bromopyrene
CID 159627
7-Bromobenz(a)anthracene
CID 72849
9-Bromo-10-phenyl-anthracene
CID 4155836
9-Bromo-10-methylanthracene
CID 5077898
1,3,6,8-Tetrabromopyrene
CID 67188
2-Bromoanthracene
CID 12346099
3-Bromophenanthrene
CID 96767
2,2'-Dibromo-1,1'-binaphthyl
CID 619909
4,4'-Dibromo-1,1'-binaphthyl
CID 4530279

Frequently Asked Questions

What is the IUPAC name of 4,5,9,10-tetrabromo-2,7-ditert-butylpyrene?
The IUPAC name of 4,5,9,10-tetrabromo-2,7-ditert-butylpyrene (CID 10532051) is 4,5,9,10-tetrabromo-2,7-ditert-butylpyrene.
What is the SMILES notation for 4,5,9,10-tetrabromo-2,7-ditert-butylpyrene?
The canonical SMILES for 4,5,9,10-tetrabromo-2,7-ditert-butylpyrene is CC(C)(C)c1cc2c(Br)c(Br)c3cc(C(C)(C)C)cc4c(Br)c(Br)c(c1)c2c34.
What is the InChIKey of 4,5,9,10-tetrabromo-2,7-ditert-butylpyrene?
The InChIKey is KBEKICQYZXSFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br4/c1-23(2,3)11-7-13-17-14(8-11)20(26)22(28)16-10-12(24(4,5)6)9-15(18(16)17)21(27)19(13)25/h7-10H,1-6H3.
What are the key properties of 4,5,9,10-tetrabromo-2,7-ditert-butylpyrene?
4,5,9,10-tetrabromo-2,7-ditert-butylpyrene has a molecular weight of 630.06 g/mol, XLogP of 10.23, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,10-tetrabromo-2,7-ditert-butylpyrene is sourced from PubChem (CID 10532051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).