1-(2,5-diphenylphenyl)-3,9-diiodo-6-phenylperylene

C44H26I2 — CID 164940182

IUPAC1-(2,5-diphenylphenyl)-3,9-diiodo-6-phenylperylene
SMILESIc1ccc2c3c(-c4ccccc4)ccc4c(I)cc(-c5cc(-c6ccccc6)ccc5-c5ccccc5)c(c5cccc1c25)c43
InChIInChI=1S/C44H26I2/c45-39-24-23-36-41-33(39)17-10-18-35(41)43-38(26-40(46)34-22-21-32(42(36)44(34)43)29-15-8-3-9-16-29)37-25-30(27-11-4-1-5-12-27)19-20-31(37)28-13-6-2-7-14-28/h1-26H
InChIKeySWCMAPFOWJHQHG-UHFFFAOYSA-N
MW808.50 g/mol
LogP13.61
Rot. Bonds4

About 1-(2,5-diphenylphenyl)-3,9-diiodo-6-phenylperylene

1-(2,5-diphenylphenyl)-3,9-diiodo-6-phenylperylene (PubChem CID 164940182) has the molecular formula C44H26I2 and a molecular weight of 808.50 g/mol. Its IUPAC name is 1-(2,5-diphenylphenyl)-3,9-diiodo-6-phenylperylene.

Molecular Properties

Compound Name1-(2,5-diphenylphenyl)-3,9-diiodo-6-phenylperylene
PubChem CID164940182
Molecular FormulaC44H26I2
Molecular Weight808.50 g/mol
Exact Mass808.01
IUPAC Name1-(2,5-diphenylphenyl)-3,9-diiodo-6-phenylperylene
SMILESIc1ccc2c3c(-c4ccccc4)ccc4c(I)cc(-c5cc(-c6ccccc6)ccc5-c5ccccc5)c(c5cccc1c25)c43
InChIInChI=1S/C44H26I2/c45-39-24-23-36-41-33(39)17-10-18-35(41)43-38(26-40(46)34-22-21-32(42(36)44(34)43)29-15-8-3-9-16-29)37-25-30(27-11-4-1-5-12-27)19-20-31(37)28-13-6-2-7-14-28/h1-26H
InChIKeySWCMAPFOWJHQHG-UHFFFAOYSA-N
XLogP13.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.50
LogP ≤ 513.61
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

6-(2,5-diphenylphenyl)-3,10-diiodo-1-phenylperylene
CID 164940190
1-(2,5-diphenylphenyl)-4,10-bis(2-iodophenyl)perylene
CID 155342068
3,10-dibromo-6-(2,5-diphenylphenyl)-1-phenylperylene
CID 164940170
3,10-dibromo-7-(2,5-diphenylphenyl)-1-phenylperylene
CID 155342358
3,4,9,10-tetraiodo-1-phenylperylene
CID 155342047
7,17,27-tris(4-phenylphenyl)heptacyclo[20.8.0.02,11.03,8.012,21.013,18.023,28]triaconta-1,3(8),4,6,9,11,13(18),14,16,19,21,23(28),24,26,29-pentadecaene
CID 139812806
1,2,4-triphenylbenzene
CID 518325
11-phenylnonacyclo[28.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29]octatetraconta-1(32),2(48),3,5(47),6(46),7,9(45),10,12,14(42),15,17(41),18,20,22,24,26,28,30,33,35,37,39,43-tetracosaene
CID 135036112
9-(3,4-diphenylphenyl)-10-(3-phenylphenyl)anthracene
CID 164706349
7,12,21,27-tetraphenyloctacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2,4(30),5(10),6,8,11,13,15,17,19(24),20,22,25(29),26-pentadecaene
CID 58569961
3,10,15,20,23-pentakis-phenyloctacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaene
CID 58068216
1-phenyl-3-(3-phenylphenyl)-5-[2-phenyl-5-(3-phenylphenyl)phenyl]benzene
CID 143438062

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diphenylphenyl)-3,9-diiodo-6-phenylperylene?
The IUPAC name of 1-(2,5-diphenylphenyl)-3,9-diiodo-6-phenylperylene (CID 164940182) is 1-(2,5-diphenylphenyl)-3,9-diiodo-6-phenylperylene.
What is the SMILES notation for 1-(2,5-diphenylphenyl)-3,9-diiodo-6-phenylperylene?
The canonical SMILES for 1-(2,5-diphenylphenyl)-3,9-diiodo-6-phenylperylene is Ic1ccc2c3c(-c4ccccc4)ccc4c(I)cc(-c5cc(-c6ccccc6)ccc5-c5ccccc5)c(c5cccc1c25)c43.
What is the InChIKey of 1-(2,5-diphenylphenyl)-3,9-diiodo-6-phenylperylene?
The InChIKey is SWCMAPFOWJHQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26I2/c45-39-24-23-36-41-33(39)17-10-18-35(41)43-38(26-40(46)34-22-21-32(42(36)44(34)43)29-15-8-3-9-16-29)37-25-30(27-11-4-1-5-12-27)19-20-31(37)28-13-6-2-7-14-28/h1-26H.
What are the key properties of 1-(2,5-diphenylphenyl)-3,9-diiodo-6-phenylperylene?
1-(2,5-diphenylphenyl)-3,9-diiodo-6-phenylperylene has a molecular weight of 808.50 g/mol, XLogP of 13.61, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diphenylphenyl)-3,9-diiodo-6-phenylperylene is sourced from PubChem (CID 164940182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).