6,13-dibromo-2-tetracosylpentacene

C46H60Br2 — CID 162372248

IUPAC6,13-dibromo-2-tetracosylpentacene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCc1ccc2cc3c(Br)c4cc5ccccc5cc4c(Br)c3cc2c1
InChIInChI=1S/C46H60Br2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-36-29-30-39-34-43-44(35-40(39)31-36)46(48)42-33-38-28-25-24-27-37(38)32-41(42)45(43)47/h24-25,27-35H,2-23,26H2,1H3
InChIKeyYKPHNNGVRJYJHS-UHFFFAOYSA-N
MW772.79 g/mol
LogP16.97
Rot. Bonds23

About 6,13-dibromo-2-tetracosylpentacene

6,13-dibromo-2-tetracosylpentacene (PubChem CID 162372248) has the molecular formula C46H60Br2 and a molecular weight of 772.79 g/mol. Its IUPAC name is 6,13-dibromo-2-tetracosylpentacene.

Molecular Properties

Compound Name6,13-dibromo-2-tetracosylpentacene
PubChem CID162372248
Molecular FormulaC46H60Br2
Molecular Weight772.79 g/mol
Exact Mass770.31
IUPAC Name6,13-dibromo-2-tetracosylpentacene
SMILESCCCCCCCCCCCCCCCCCCCCCCCCc1ccc2cc3c(Br)c4cc5ccccc5cc4c(Br)c3cc2c1
InChIInChI=1S/C46H60Br2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-36-29-30-39-34-43-44(35-40(39)31-36)46(48)42-33-38-28-25-24-27-37(38)32-41(42)45(43)47/h24-25,27-35H,2-23,26H2,1H3
InChIKeyYKPHNNGVRJYJHS-UHFFFAOYSA-N
XLogP16.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.79
LogP ≤ 516.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-octylanthracene
CID 23131226
ethane;2-hexylnaphthalene
CID 142191207
18-nonylpentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123838982
9,10-dibromo-2,6-didecylanthracene
CID 141357715
2-butyltetracene
CID 177478805
2-butylpentacene
CID 172754039
6,18-dihexyl-12-selenapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140761132
7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397
2-[(E)-docos-6-enyl]naphthalene
CID 101307769
10-bromo-2-butylanthracene
CID 155699730
2-[(E)-henicos-13-enyl]naphthalene
CID 101307743
2-[(E)-dodec-5-enyl]naphthalene
CID 101304407

Frequently Asked Questions

What is the IUPAC name of 6,13-dibromo-2-tetracosylpentacene?
The IUPAC name of 6,13-dibromo-2-tetracosylpentacene (CID 162372248) is 6,13-dibromo-2-tetracosylpentacene.
What is the SMILES notation for 6,13-dibromo-2-tetracosylpentacene?
The canonical SMILES for 6,13-dibromo-2-tetracosylpentacene is CCCCCCCCCCCCCCCCCCCCCCCCc1ccc2cc3c(Br)c4cc5ccccc5cc4c(Br)c3cc2c1.
What is the InChIKey of 6,13-dibromo-2-tetracosylpentacene?
The InChIKey is YKPHNNGVRJYJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60Br2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-36-29-30-39-34-43-44(35-40(39)31-36)46(48)42-33-38-28-25-24-27-37(38)32-41(42)45(43)47/h24-25,27-35H,2-23,26H2,1H3.
What are the key properties of 6,13-dibromo-2-tetracosylpentacene?
6,13-dibromo-2-tetracosylpentacene has a molecular weight of 772.79 g/mol, XLogP of 16.97, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-dibromo-2-tetracosylpentacene is sourced from PubChem (CID 162372248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).