3,6-dibutyl-1-phenylpyrene

C30H30 — CID 175309411

IUPAC3,6-dibutyl-1-phenylpyrene
SMILESCCCCc1ccc2ccc3c(-c4ccccc4)cc(CCCC)c4ccc1c2c43
InChIInChI=1S/C30H30/c1-3-5-10-22-14-15-23-16-17-27-28(21-12-8-7-9-13-21)20-24(11-6-4-2)26-19-18-25(22)29(23)30(26)27/h7-9,12-20H,3-6,10-11H2,1-2H3
InChIKeyIPGWAUUUIDBEOC-UHFFFAOYSA-N
MW390.57 g/mol
LogP8.94
Rot. Bonds7

About 3,6-dibutyl-1-phenylpyrene

3,6-dibutyl-1-phenylpyrene (PubChem CID 175309411) has the molecular formula C30H30 and a molecular weight of 390.57 g/mol. Its IUPAC name is 3,6-dibutyl-1-phenylpyrene.

Molecular Properties

Compound Name3,6-dibutyl-1-phenylpyrene
PubChem CID175309411
Molecular FormulaC30H30
Molecular Weight390.57 g/mol
Exact Mass390.23
IUPAC Name3,6-dibutyl-1-phenylpyrene
SMILESCCCCc1ccc2ccc3c(-c4ccccc4)cc(CCCC)c4ccc1c2c43
InChIInChI=1S/C30H30/c1-3-5-10-22-14-15-23-16-17-27-28(21-12-8-7-9-13-21)20-24(11-6-4-2)26-19-18-25(22)29(23)30(26)27/h7-9,12-20H,3-6,10-11H2,1-2H3
InChIKeyIPGWAUUUIDBEOC-UHFFFAOYSA-N
XLogP8.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 59510038
1-hexadecylpyrene
CID 12966317
1-hexylbenzo[a]pyrene
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1,3,6-tris(4-phenylphenyl)pyrene
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9,23-dibutyl-4-(2-phenyl-6-propylphenyl)-4-azaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(21),2(6),7(20),8,10(19),11,13(18),14,16,22-decaene-3,5-dione
CID 155306276
8-butylbenzo[e]pyrene
CID 150037437
1,4-dibutyl-2-ethyl-5-(2-phenylphenyl)benzene
CID 174571021
9,23-bis(2-butylphenyl)-4-phenyl-3-oxaheptacyclo[14.5.2.02,6.07,20.010,19.013,18.017,21]tricosa-1(22),2(6),4,7,9,11,13(18),14,16(23),17(21),19-undecaene
CID 155105248
4-[4-(N-[4-[3-octyl-4-(2-octylnaphthalen-1-yl)naphthalen-1-yl]phenyl]anilino)phenyl]-N,N-diphenylaniline
CID 58233056
1-[4-(10-phenylanthracen-9-yl)-2,5-dipropylphenyl]pyrene
CID 171415214
deuteride;1,3,6,8-tetraphenylpyrene
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Frequently Asked Questions

What is the IUPAC name of 3,6-dibutyl-1-phenylpyrene?
The IUPAC name of 3,6-dibutyl-1-phenylpyrene (CID 175309411) is 3,6-dibutyl-1-phenylpyrene.
What is the SMILES notation for 3,6-dibutyl-1-phenylpyrene?
The canonical SMILES for 3,6-dibutyl-1-phenylpyrene is CCCCc1ccc2ccc3c(-c4ccccc4)cc(CCCC)c4ccc1c2c43.
What is the InChIKey of 3,6-dibutyl-1-phenylpyrene?
The InChIKey is IPGWAUUUIDBEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30/c1-3-5-10-22-14-15-23-16-17-27-28(21-12-8-7-9-13-21)20-24(11-6-4-2)26-19-18-25(22)29(23)30(26)27/h7-9,12-20H,3-6,10-11H2,1-2H3.
What are the key properties of 3,6-dibutyl-1-phenylpyrene?
3,6-dibutyl-1-phenylpyrene has a molecular weight of 390.57 g/mol, XLogP of 8.94, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibutyl-1-phenylpyrene is sourced from PubChem (CID 175309411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).