2,5,8-tributyl-11-iodoperylene

C32H35I — CID 143467679

IUPAC2,5,8-tributyl-11-iodoperylene
SMILESCCCCc1cc2cc(I)cc3c4cc(CCCC)cc5cc(CCCC)cc(c(c1)c23)c54
InChIInChI=1S/C32H35I/c1-4-7-10-21-13-24-14-22(11-8-5-2)18-29-30-20-26(33)19-25-15-23(12-9-6-3)17-28(32(25)30)27(16-21)31(24)29/h13-20H,4-12H2,1-3H3
InChIKeyCDKYUTPKJWGLGV-UHFFFAOYSA-N
MW546.54 g/mol
LogP10.37
Rot. Bonds9

About 2,5,8-tributyl-11-iodoperylene

2,5,8-tributyl-11-iodoperylene (PubChem CID 143467679) has the molecular formula C32H35I and a molecular weight of 546.54 g/mol. Its IUPAC name is 2,5,8-tributyl-11-iodoperylene.

Molecular Properties

Compound Name2,5,8-tributyl-11-iodoperylene
PubChem CID143467679
Molecular FormulaC32H35I
Molecular Weight546.54 g/mol
Exact Mass546.18
IUPAC Name2,5,8-tributyl-11-iodoperylene
SMILESCCCCc1cc2cc(I)cc3c4cc(CCCC)cc5cc(CCCC)cc(c(c1)c23)c54
InChIInChI=1S/C32H35I/c1-4-7-10-21-13-24-14-22(11-8-5-2)18-29-30-20-26(33)19-25-15-23(12-9-6-3)17-28(32(25)30)27(16-21)31(24)29/h13-20H,4-12H2,1-3H3
InChIKeyCDKYUTPKJWGLGV-UHFFFAOYSA-N
XLogP10.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.54
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

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1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene
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7-butyl-5-propylnaphthalene-2,3-diol
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2-iodo-7-propylphenanthrene
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4-butyl-2,6-di(docosyl)pyridine
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1,5-dibutyl-3-tert-butylbenzene
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20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine
CID 101089183

Frequently Asked Questions

What is the IUPAC name of 2,5,8-tributyl-11-iodoperylene?
The IUPAC name of 2,5,8-tributyl-11-iodoperylene (CID 143467679) is 2,5,8-tributyl-11-iodoperylene.
What is the SMILES notation for 2,5,8-tributyl-11-iodoperylene?
The canonical SMILES for 2,5,8-tributyl-11-iodoperylene is CCCCc1cc2cc(I)cc3c4cc(CCCC)cc5cc(CCCC)cc(c(c1)c23)c54.
What is the InChIKey of 2,5,8-tributyl-11-iodoperylene?
The InChIKey is CDKYUTPKJWGLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35I/c1-4-7-10-21-13-24-14-22(11-8-5-2)18-29-30-20-26(33)19-25-15-23(12-9-6-3)17-28(32(25)30)27(16-21)31(24)29/h13-20H,4-12H2,1-3H3.
What are the key properties of 2,5,8-tributyl-11-iodoperylene?
2,5,8-tributyl-11-iodoperylene has a molecular weight of 546.54 g/mol, XLogP of 10.37, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8-tributyl-11-iodoperylene is sourced from PubChem (CID 143467679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).