2-(4-bromophenyl)-5,8,11-tritert-butylperylene

C38H39Br — CID 58370979

IUPAC2-(4-bromophenyl)-5,8,11-tritert-butylperylene
SMILESCC(C)(C)c1cc2cc(-c3ccc(Br)cc3)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54
InChIInChI=1S/C38H39Br/c1-36(2,3)26-15-24-14-23(22-10-12-29(39)13-11-22)18-30-31-19-27(37(4,5)6)16-25-17-28(38(7,8)9)21-33(35(25)31)32(20-26)34(24)30/h10-21H,1-9H3
InChIKeyADNVPLAHMCFIGL-UHFFFAOYSA-N
MW575.63 g/mol
LogP12.06
Rot. Bonds1

About 2-(4-bromophenyl)-5,8,11-tritert-butylperylene

2-(4-bromophenyl)-5,8,11-tritert-butylperylene (PubChem CID 58370979) has the molecular formula C38H39Br and a molecular weight of 575.63 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5,8,11-tritert-butylperylene.

Molecular Properties

Compound Name2-(4-bromophenyl)-5,8,11-tritert-butylperylene
PubChem CID58370979
Molecular FormulaC38H39Br
Molecular Weight575.63 g/mol
Exact Mass574.22
IUPAC Name2-(4-bromophenyl)-5,8,11-tritert-butylperylene
SMILESCC(C)(C)c1cc2cc(-c3ccc(Br)cc3)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54
InChIInChI=1S/C38H39Br/c1-36(2,3)26-15-24-14-23(22-10-12-29(39)13-11-22)18-30-31-19-27(37(4,5)6)16-25-17-28(38(7,8)9)21-33(35(25)31)32(20-26)34(24)30/h10-21H,1-9H3
InChIKeyADNVPLAHMCFIGL-UHFFFAOYSA-N
XLogP12.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(4-bromo-N-(4-tert-butyl-2,6-dimethylphenyl)anilino)phenyl]phenyl]-N-(4-bromophenyl)-2,4,6-trimethylaniline
CID 71105866
4-bromo-2,7-ditert-butylpyrene
CID 15111850
4-(4-bromophenyl)-2,6-ditert-butylthiopyrylium
CID 4094071
2-[4-(4-bromophenyl)phenyl]-4,6-bis(4-tert-butylphenyl)-1,3,5-triazine
CID 67335182
2,8-bis(3,7-ditert-butylnaphthalen-1-yl)-5,11-dinaphthalen-1-ylperylene
CID 58435343
1-bromo-4-[4-[4-(4-bromophenyl)phenyl]phenyl]benzene
CID 59775505
2-(4-bromophenyl)-4,6-bis(4-tert-butylphenyl)pyrimidine
CID 118642287
3,6-dibromo-9,10-bis[4-(4-tert-butylphenyl)phenyl]phenanthrene
CID 142739228
8,31-bis(4-tert-butylphenyl)-14,25-bis(4-methylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
CID 58402086
2,7-ditert-butylpyrene-4,9-diamine
CID 170699575
tetrakis(1-bromo-4-(4-bromophenyl)benzene) disulfide
CID 173034951
6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene
CID 132819532

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5,8,11-tritert-butylperylene?
The IUPAC name of 2-(4-bromophenyl)-5,8,11-tritert-butylperylene (CID 58370979) is 2-(4-bromophenyl)-5,8,11-tritert-butylperylene.
What is the SMILES notation for 2-(4-bromophenyl)-5,8,11-tritert-butylperylene?
The canonical SMILES for 2-(4-bromophenyl)-5,8,11-tritert-butylperylene is CC(C)(C)c1cc2cc(-c3ccc(Br)cc3)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.
What is the InChIKey of 2-(4-bromophenyl)-5,8,11-tritert-butylperylene?
The InChIKey is ADNVPLAHMCFIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39Br/c1-36(2,3)26-15-24-14-23(22-10-12-29(39)13-11-22)18-30-31-19-27(37(4,5)6)16-25-17-28(38(7,8)9)21-33(35(25)31)32(20-26)34(24)30/h10-21H,1-9H3.
What are the key properties of 2-(4-bromophenyl)-5,8,11-tritert-butylperylene?
2-(4-bromophenyl)-5,8,11-tritert-butylperylene has a molecular weight of 575.63 g/mol, XLogP of 12.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5,8,11-tritert-butylperylene is sourced from PubChem (CID 58370979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).