2,11-bis(4-hexylphenyl)-4,9-dimethylperylene

C46H48 — CID 123603877

IUPAC2,11-bis(4-hexylphenyl)-4,9-dimethylperylene
SMILESCCCCCCc1ccc(-c2cc3c(C)ccc4c5ccc(C)c6cc(-c7ccc(CCCCCC)cc7)cc(c(c2)c34)c65)cc1
InChIInChI=1S/C46H48/c1-5-7-9-11-13-33-17-21-35(22-18-33)37-27-41-31(3)15-25-39-40-26-16-32(4)42-28-38(30-44(46(40)42)43(29-37)45(39)41)36-23-19-34(20-24-36)14-12-10-8-6-2/h15-30H,5-14H2,1-4H3
InChIKeyBDIYCMWTRSDVSG-UHFFFAOYSA-N
MW600.89 g/mol
LogP13.93
Rot. Bonds12

About 2,11-bis(4-hexylphenyl)-4,9-dimethylperylene

2,11-bis(4-hexylphenyl)-4,9-dimethylperylene (PubChem CID 123603877) has the molecular formula C46H48 and a molecular weight of 600.89 g/mol. Its IUPAC name is 2,11-bis(4-hexylphenyl)-4,9-dimethylperylene.

Molecular Properties

Compound Name2,11-bis(4-hexylphenyl)-4,9-dimethylperylene
PubChem CID123603877
Molecular FormulaC46H48
Molecular Weight600.89 g/mol
Exact Mass600.38
IUPAC Name2,11-bis(4-hexylphenyl)-4,9-dimethylperylene
SMILESCCCCCCc1ccc(-c2cc3c(C)ccc4c5ccc(C)c6cc(-c7ccc(CCCCCC)cc7)cc(c(c2)c34)c65)cc1
InChIInChI=1S/C46H48/c1-5-7-9-11-13-33-17-21-35(22-18-33)37-27-41-31(3)15-25-39-40-26-16-32(4)42-28-38(30-44(46(40)42)43(29-37)45(39)41)36-23-19-34(20-24-36)14-12-10-8-6-2/h15-30H,5-14H2,1-4H3
InChIKeyBDIYCMWTRSDVSG-UHFFFAOYSA-N
XLogP13.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.89
LogP ≤ 513.93
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,11-bis(4-butylphenyl)-4,9-dimethylperylene;2,8-bis(4-hexylphenyl)-4,10-dimethylperylene;2,11-bis(4-hexylphenyl)-4,9-dimethylperylene
CID 157369668
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1,2,3-trimethyl-5-[4-(4-pentylphenyl)phenyl]benzene
CID 20683488
1,3,6,8-tetrakis[4-(4-heptylphenyl)phenyl]pyrene
CID 102042747
4,10-dimethyl-2,8-bis(4-methylphenyl)perylene
CID 123706670
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
7,20-bis(4-dodecylphenyl)hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411450
1,3-difluoro-5-(4-hexylphenyl)benzene
CID 130468309
2,5,8,11,20-pentakis(4-octylphenyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
CID 101237602
1-methyl-4-octylbenzene
CID 11052746
6,20,34-triphenyl-11,25,39-tri(tetradecyl)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
CID 132609479

Frequently Asked Questions

What is the IUPAC name of 2,11-bis(4-hexylphenyl)-4,9-dimethylperylene?
The IUPAC name of 2,11-bis(4-hexylphenyl)-4,9-dimethylperylene (CID 123603877) is 2,11-bis(4-hexylphenyl)-4,9-dimethylperylene.
What is the SMILES notation for 2,11-bis(4-hexylphenyl)-4,9-dimethylperylene?
The canonical SMILES for 2,11-bis(4-hexylphenyl)-4,9-dimethylperylene is CCCCCCc1ccc(-c2cc3c(C)ccc4c5ccc(C)c6cc(-c7ccc(CCCCCC)cc7)cc(c(c2)c34)c65)cc1.
What is the InChIKey of 2,11-bis(4-hexylphenyl)-4,9-dimethylperylene?
The InChIKey is BDIYCMWTRSDVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48/c1-5-7-9-11-13-33-17-21-35(22-18-33)37-27-41-31(3)15-25-39-40-26-16-32(4)42-28-38(30-44(46(40)42)43(29-37)45(39)41)36-23-19-34(20-24-36)14-12-10-8-6-2/h15-30H,5-14H2,1-4H3.
What are the key properties of 2,11-bis(4-hexylphenyl)-4,9-dimethylperylene?
2,11-bis(4-hexylphenyl)-4,9-dimethylperylene has a molecular weight of 600.89 g/mol, XLogP of 13.93, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-bis(4-hexylphenyl)-4,9-dimethylperylene is sourced from PubChem (CID 123603877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).