1-(7-pyren-1-ylheptyl)pyrene

C39H32 — CID 71394703

IUPAC1-(7-pyren-1-ylheptyl)pyrene
SMILESc1cc2ccc3ccc(CCCCCCCc4ccc5ccc6cccc7ccc4c5c67)c4ccc(c1)c2c34
InChIInChI=1S/C39H32/c1(2-4-8-26-14-16-32-20-18-28-10-6-12-30-22-24-34(26)38(32)36(28)30)3-5-9-27-15-17-33-21-19-29-11-7-13-31-23-25-35(27)39(33)37(29)31/h6-7,10-25H,1-5,8-9H2
InChIKeyBAOVZCPRJDCMJA-UHFFFAOYSA-N
MW500.69 g/mol
LogP11.22
Rot. Bonds8

About 1-(7-pyren-1-ylheptyl)pyrene

1-(7-pyren-1-ylheptyl)pyrene (PubChem CID 71394703) has the molecular formula C39H32 and a molecular weight of 500.69 g/mol. Its IUPAC name is 1-(7-pyren-1-ylheptyl)pyrene.

Molecular Properties

Compound Name1-(7-pyren-1-ylheptyl)pyrene
PubChem CID71394703
Molecular FormulaC39H32
Molecular Weight500.69 g/mol
Exact Mass500.25
IUPAC Name1-(7-pyren-1-ylheptyl)pyrene
SMILESc1cc2ccc3ccc(CCCCCCCc4ccc5ccc6cccc7ccc4c5c67)c4ccc(c1)c2c34
InChIInChI=1S/C39H32/c1(2-4-8-26-14-16-32-20-18-28-10-6-12-30-22-24-34(26)38(32)36(28)30)3-5-9-27-15-17-33-21-19-29-11-7-13-31-23-25-35(27)39(33)37(29)31/h6-7,10-25H,1-5,8-9H2
InChIKeyBAOVZCPRJDCMJA-UHFFFAOYSA-N
XLogP11.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 511.22
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'}

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Related Compounds

1-(22-pyren-1-yldocosyl)pyrene
CID 71394694
1-hexadecylpyrene
CID 12966317
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132
trimethyl(5-pyren-1-ylpentyl)azanium
CID 139253214
dimethyl(4-pyren-1-ylbutyl)azanium
CID 169260446
1-(12,12,12-triphenyldodecyl)pyrene
CID 90712871
1,4,7,10-tetrakis(4-pyren-1-ylbutyl)-1,4,7,10-tetrazacyclododecane
CID 132500241
4-pyren-1-ylbutanoic acid
CID 158173508
N-(4-pyren-1-ylbutyl)ethanimine
CID 102513984
1,6-dioctadecylpyrene
CID 59510038
12-pyren-1-yldodecyl methanesulfonate
CID 54472253
dichloro-methyl-(6-pyren-1-ylhexoxy)silane
CID 90087843

Frequently Asked Questions

What is the IUPAC name of 1-(7-pyren-1-ylheptyl)pyrene?
The IUPAC name of 1-(7-pyren-1-ylheptyl)pyrene (CID 71394703) is 1-(7-pyren-1-ylheptyl)pyrene.
What is the SMILES notation for 1-(7-pyren-1-ylheptyl)pyrene?
The canonical SMILES for 1-(7-pyren-1-ylheptyl)pyrene is c1cc2ccc3ccc(CCCCCCCc4ccc5ccc6cccc7ccc4c5c67)c4ccc(c1)c2c34.
What is the InChIKey of 1-(7-pyren-1-ylheptyl)pyrene?
The InChIKey is BAOVZCPRJDCMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32/c1(2-4-8-26-14-16-32-20-18-28-10-6-12-30-22-24-34(26)38(32)36(28)30)3-5-9-27-15-17-33-21-19-29-11-7-13-31-23-25-35(27)39(33)37(29)31/h6-7,10-25H,1-5,8-9H2.
What are the key properties of 1-(7-pyren-1-ylheptyl)pyrene?
1-(7-pyren-1-ylheptyl)pyrene has a molecular weight of 500.69 g/mol, XLogP of 11.22, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-pyren-1-ylheptyl)pyrene is sourced from PubChem (CID 71394703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).