1,7-dibromo-4-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]phenyl]phenyl]perylene

C42H36Br2 — CID 175712228

IUPAC1,7-dibromo-4-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]phenyl]phenyl]perylene
SMILESCC(C)=CCC[C@H](C)CCc1ccc(-c2ccccc2-c2ccc3c4c(Br)ccc5cccc(c6c(Br)ccc2c36)c54)cc1
InChIInChI=1S/C42H36Br2/c1-26(2)8-6-9-27(3)14-15-28-16-18-29(19-17-28)31-11-4-5-12-32(31)33-21-22-36-40-34(33)23-25-38(44)42(40)35-13-7-10-30-20-24-37(43)41(36)39(30)35/h4-5,7-8,10-13,16-25,27H,6,9,14-15H2,1-3H3/t27-/m0/s1
InChIKeyWZZJQWGJHDQFFR-MHZLTWQESA-N
MW700.56 g/mol
LogP13.91
Rot. Bonds8

About 1,7-dibromo-4-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]phenyl]phenyl]perylene

1,7-dibromo-4-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]phenyl]phenyl]perylene (PubChem CID 175712228) has the molecular formula C42H36Br2 and a molecular weight of 700.56 g/mol. Its IUPAC name is 1,7-dibromo-4-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]phenyl]phenyl]perylene.

Molecular Properties

Compound Name1,7-dibromo-4-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]phenyl]phenyl]perylene
PubChem CID175712228
Molecular FormulaC42H36Br2
Molecular Weight700.56 g/mol
Exact Mass698.12
IUPAC Name1,7-dibromo-4-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]phenyl]phenyl]perylene
SMILESCC(C)=CCC[C@H](C)CCc1ccc(-c2ccccc2-c2ccc3c4c(Br)ccc5cccc(c6c(Br)ccc2c36)c54)cc1
InChIInChI=1S/C42H36Br2/c1-26(2)8-6-9-27(3)14-15-28-16-18-29(19-17-28)31-11-4-5-12-32(31)33-21-22-36-40-34(33)23-25-38(44)42(40)35-13-7-10-30-20-24-37(43)41(36)39(30)35/h4-5,7-8,10-13,16-25,27H,6,9,14-15H2,1-3H3/t27-/m0/s1
InChIKeyWZZJQWGJHDQFFR-MHZLTWQESA-N
XLogP13.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.56
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene
CID 58908206
1,6-dinaphthalen-2-yl-3,8-diphenylpyrene;1-naphthalen-1-yl-6-naphthalen-2-yl-8-phenyl-3-(2-phenylphenyl)pyrene;1-naphthalen-1-yl-8-(4-naphthalen-1-ylphenyl)pyrene
CID 158032644
1-(8-bromonaphthalen-1-yl)pyrene
CID 102029905
1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene
CID 169303134
1-[2-(4-phenyl-3-pyren-1-ylphenyl)phenyl]pyrene
CID 169303152
[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid
CID 118992312
1-[4-naphthalen-1-yl-3-(3-phenyl-4-pyren-1-ylphenyl)phenyl]pyrene
CID 169303234
1-[2-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-(3-pyren-1-ylphenyl)phenyl]pyrene;1-[3-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 161348592
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
3-(2-phenylphenyl)perylene
CID 174610298
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
CID 123229055
3,10-dibromo-1,7-bis(2-phenylphenyl)perylene
CID 155342209

Frequently Asked Questions

What is the IUPAC name of 1,7-dibromo-4-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]phenyl]phenyl]perylene?
The IUPAC name of 1,7-dibromo-4-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]phenyl]phenyl]perylene (CID 175712228) is 1,7-dibromo-4-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]phenyl]phenyl]perylene.
What is the SMILES notation for 1,7-dibromo-4-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]phenyl]phenyl]perylene?
The canonical SMILES for 1,7-dibromo-4-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]phenyl]phenyl]perylene is CC(C)=CCC[C@H](C)CCc1ccc(-c2ccccc2-c2ccc3c4c(Br)ccc5cccc(c6c(Br)ccc2c36)c54)cc1.
What is the InChIKey of 1,7-dibromo-4-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]phenyl]phenyl]perylene?
The InChIKey is WZZJQWGJHDQFFR-MHZLTWQESA-N. The full InChI is InChI=1S/C42H36Br2/c1-26(2)8-6-9-27(3)14-15-28-16-18-29(19-17-28)31-11-4-5-12-32(31)33-21-22-36-40-34(33)23-25-38(44)42(40)35-13-7-10-30-20-24-37(43)41(36)39(30)35/h4-5,7-8,10-13,16-25,27H,6,9,14-15H2,1-3H3/t27-/m0/s1.
What are the key properties of 1,7-dibromo-4-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]phenyl]phenyl]perylene?
1,7-dibromo-4-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]phenyl]phenyl]perylene has a molecular weight of 700.56 g/mol, XLogP of 13.91, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dibromo-4-[2-[4-[(3S)-3,7-dimethyloct-6-enyl]phenyl]phenyl]perylene is sourced from PubChem (CID 175712228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).