1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene

C62H32Br4F6 — CID 157421916

IUPAC1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene
SMILESBrc1ccc2ccc3c(Br)ccc4ccc1c2c43.Brc1ccc2ccc3ccc(Br)c4ccc1c2c34.FC(F)(F)c1ccc(-c2ccc3ccc4c(-c5ccc(C(F)(F)F)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C30H16F6.2C16H8Br2/c31-29(32,33)21-9-1-17(2-10-21)23-13-5-19-8-16-26-24(18-3-11-22(12-4-18)30(34,35)36)14-6-20-7-15-25(23)27(19)28(20)26;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-16H;2*1-8H
InChIKeyBPMWOLKEGICYQL-UHFFFAOYSA-N
MW1210.54 g/mol
LogP22.17
Rot. Bonds2

About 1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene

1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene (PubChem CID 157421916) has the molecular formula C62H32Br4F6 and a molecular weight of 1210.54 g/mol. Its IUPAC name is 1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene.

Molecular Properties

Compound Name1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene
PubChem CID157421916
Molecular FormulaC62H32Br4F6
Molecular Weight1210.54 g/mol
Exact Mass1205.91
IUPAC Name1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene
SMILESBrc1ccc2ccc3c(Br)ccc4ccc1c2c43.Brc1ccc2ccc3ccc(Br)c4ccc1c2c34.FC(F)(F)c1ccc(-c2ccc3ccc4c(-c5ccc(C(F)(F)F)cc5)ccc5ccc2c3c54)cc1
InChIInChI=1S/C30H16F6.2C16H8Br2/c31-29(32,33)21-9-1-17(2-10-21)23-13-5-19-8-16-26-24(18-3-11-22(12-4-18)30(34,35)36)14-6-20-7-15-25(23)27(19)28(20)26;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-16H;2*1-8H
InChIKeyBPMWOLKEGICYQL-UHFFFAOYSA-N
XLogP22.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001210.54
LogP ≤ 522.17
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

1-bromo-8-(4-chlorophenyl)pyrene
CID 87625817
1,8-dibromopyrene
CID 158350573
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CID 86643023
3-bromo-1,6-diphenylpyrene
CID 86668275
4-(9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-18-yl)-N,N-bis[4-(trifluoromethyl)phenyl]aniline
CID 88554992
4,10-bis[4-(trifluoromethyl)phenyl]pyrene
CID 122550344
1-bromo-6-naphthalen-2-ylpyrene;1,6-dibromopyrene;naphthalen-2-ylboronic acid
CID 161047613
1-(4-bromonaphthalen-1-yl)-7-tert-butylpyrene
CID 87390184
5,8-bis[4-(trifluoromethyl)phenyl]benzo[c]phenanthrene
CID 59282523
1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene
CID 132933834
5-[10-[6-(4-tert-butylphenyl)pyren-1-yl]anthracen-9-yl]-2-(trifluoromethyl)pyridine
CID 167155091
1-bromo-2-(4-methoxyphenyl)-4-(trifluoromethyl)benzene
CID 102110780

Frequently Asked Questions

What is the IUPAC name of 1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene?
The IUPAC name of 1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene (CID 157421916) is 1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene.
What is the SMILES notation for 1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene?
The canonical SMILES for 1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene is Brc1ccc2ccc3c(Br)ccc4ccc1c2c43.Brc1ccc2ccc3ccc(Br)c4ccc1c2c34.FC(F)(F)c1ccc(-c2ccc3ccc4c(-c5ccc(C(F)(F)F)cc5)ccc5ccc2c3c54)cc1.
What is the InChIKey of 1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene?
The InChIKey is BPMWOLKEGICYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F6.2C16H8Br2/c31-29(32,33)21-9-1-17(2-10-21)23-13-5-19-8-16-26-24(18-3-11-22(12-4-18)30(34,35)36)14-6-20-7-15-25(23)27(19)28(20)26;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12;17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-16H;2*1-8H.
What are the key properties of 1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene?
1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene has a molecular weight of 1210.54 g/mol, XLogP of 22.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis[4-(trifluoromethyl)phenyl]pyrene;1,6-dibromopyrene;1,8-dibromopyrene is sourced from PubChem (CID 157421916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).