1-(12,12,12-triphenyldodecyl)pyrene

C46H46 — CID 90712871

IUPAC1-(12,12,12-triphenyldodecyl)pyrene
SMILESc1ccc(C(CCCCCCCCCCCc2ccc3ccc4cccc5ccc2c3c45)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H46/c1(2-4-6-11-20-36-29-30-39-32-31-37-21-19-22-38-33-34-43(36)45(39)44(37)38)3-5-7-18-35-46(40-23-12-8-13-24-40,41-25-14-9-15-26-41)42-27-16-10-17-28-42/h8-10,12-17,19,21-34H,1-7,11,18,20,35H2
InChIKeyWKDRZHDMZCQXOO-UHFFFAOYSA-N
MW598.87 g/mol
LogP13.06
Rot. Bonds15

About 1-(12,12,12-triphenyldodecyl)pyrene

1-(12,12,12-triphenyldodecyl)pyrene (PubChem CID 90712871) has the molecular formula C46H46 and a molecular weight of 598.87 g/mol. Its IUPAC name is 1-(12,12,12-triphenyldodecyl)pyrene.

Molecular Properties

Compound Name1-(12,12,12-triphenyldodecyl)pyrene
PubChem CID90712871
Molecular FormulaC46H46
Molecular Weight598.87 g/mol
Exact Mass598.36
IUPAC Name1-(12,12,12-triphenyldodecyl)pyrene
SMILESc1ccc(C(CCCCCCCCCCCc2ccc3ccc4cccc5ccc2c3c45)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H46/c1(2-4-6-11-20-36-29-30-39-32-31-37-21-19-22-38-33-34-43(36)45(39)44(37)38)3-5-7-18-35-46(40-23-12-8-13-24-40,41-25-14-9-15-26-41)42-27-16-10-17-28-42/h8-10,12-17,19,21-34H,1-7,11,18,20,35H2
InChIKeyWKDRZHDMZCQXOO-UHFFFAOYSA-N
XLogP13.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 513.06
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_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(12,12,12-triphenyldodecyl)pyrene?
The IUPAC name of 1-(12,12,12-triphenyldodecyl)pyrene (CID 90712871) is 1-(12,12,12-triphenyldodecyl)pyrene.
What is the SMILES notation for 1-(12,12,12-triphenyldodecyl)pyrene?
The canonical SMILES for 1-(12,12,12-triphenyldodecyl)pyrene is c1ccc(C(CCCCCCCCCCCc2ccc3ccc4cccc5ccc2c3c45)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(12,12,12-triphenyldodecyl)pyrene?
The InChIKey is WKDRZHDMZCQXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46/c1(2-4-6-11-20-36-29-30-39-32-31-37-21-19-22-38-33-34-43(36)45(39)44(37)38)3-5-7-18-35-46(40-23-12-8-13-24-40,41-25-14-9-15-26-41)42-27-16-10-17-28-42/h8-10,12-17,19,21-34H,1-7,11,18,20,35H2.
What are the key properties of 1-(12,12,12-triphenyldodecyl)pyrene?
1-(12,12,12-triphenyldodecyl)pyrene has a molecular weight of 598.87 g/mol, XLogP of 13.06, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12,12,12-triphenyldodecyl)pyrene is sourced from PubChem (CID 90712871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).