tetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate

C72H106Br2O8 — CID 141490104

IUPACtetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccc2c3c(Br)cc(C(=O)OCCCCCCCCCCCC)c4c(C(=O)OCCCCCCCCCCCC)ccc(c5c(Br)cc(C(=O)OCCCCCCCCCCCC)c1c25)c43
InChIInChI=1S/C72H106Br2O8/c1-5-9-13-17-21-25-29-33-37-41-49-79-69(75)57-47-45-55-66-62(74)54-60(72(78)82-52-44-40-36-32-28-24-20-16-12-8-4)64-58(70(76)80-50-42-38-34-30-26-22-18-14-10-6-2)48-46-56(68(64)66)65-61(73)53-59(63(57)67(55)65)71(77)81-51-43-39-35-31-27-23-19-15-11-7-3/h45-48,53-54H,5-44,49-52H2,1-4H3
InChIKeyRJVNDNDAYSQQLF-UHFFFAOYSA-N
MW1259.44 g/mol
LogP23.57
Rot. Bonds48

About tetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate

tetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate (PubChem CID 141490104) has the molecular formula C72H106Br2O8 and a molecular weight of 1259.44 g/mol. Its IUPAC name is tetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate.

Molecular Properties

Compound Nametetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate
PubChem CID141490104
Molecular FormulaC72H106Br2O8
Molecular Weight1259.44 g/mol
Exact Mass1256.63
IUPAC Nametetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1ccc2c3c(Br)cc(C(=O)OCCCCCCCCCCCC)c4c(C(=O)OCCCCCCCCCCCC)ccc(c5c(Br)cc(C(=O)OCCCCCCCCCCCC)c1c25)c43
InChIInChI=1S/C72H106Br2O8/c1-5-9-13-17-21-25-29-33-37-41-49-79-69(75)57-47-45-55-66-62(74)54-60(72(78)82-52-44-40-36-32-28-24-20-16-12-8-4)64-58(70(76)80-50-42-38-34-30-26-22-18-14-10-6-2)48-46-56(68(64)66)65-61(73)53-59(63(57)67(55)65)71(77)81-51-43-39-35-31-27-23-19-15-11-7-3/h45-48,53-54H,5-44,49-52H2,1-4H3
InChIKeyRJVNDNDAYSQQLF-UHFFFAOYSA-N
XLogP23.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.44
LogP ≤ 523.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
CID 174876879
tetrakis-decyl 12-thiahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,9,15,17-tetracarboxylate
CID 122231478
tetrabutyl 1-hydroxyperylene-3,4,9,10-tetracarboxylate
CID 132598721
dodecyl 2,3,4,5-tetrabromobenzoate
CID 54337990
4-[3,12-dibromo-5,7-bis(butoxycarbonyl)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaen-16-yl]butanoic acid
CID 122417510
tetradecyl coronene-1-carboxylate
CID 141183394
decyl 4-bromo-2-methylbenzoate
CID 150872664
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of tetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate?
The IUPAC name of tetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate (CID 141490104) is tetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate.
What is the SMILES notation for tetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate?
The canonical SMILES for tetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate is CCCCCCCCCCCCOC(=O)c1ccc2c3c(Br)cc(C(=O)OCCCCCCCCCCCC)c4c(C(=O)OCCCCCCCCCCCC)ccc(c5c(Br)cc(C(=O)OCCCCCCCCCCCC)c1c25)c43.
What is the InChIKey of tetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate?
The InChIKey is RJVNDNDAYSQQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H106Br2O8/c1-5-9-13-17-21-25-29-33-37-41-49-79-69(75)57-47-45-55-66-62(74)54-60(72(78)82-52-44-40-36-32-28-24-20-16-12-8-4)64-58(70(76)80-50-42-38-34-30-26-22-18-14-10-6-2)48-46-56(68(64)66)65-61(73)53-59(63(57)67(55)65)71(77)81-51-43-39-35-31-27-23-19-15-11-7-3/h45-48,53-54H,5-44,49-52H2,1-4H3.
What are the key properties of tetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate?
tetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate has a molecular weight of 1259.44 g/mol, XLogP of 23.57, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetradodecyl 1,7-dibromoperylene-3,4,9,10-tetracarboxylate is sourced from PubChem (CID 141490104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).