1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene

C43H66 — CID 169050282

IUPAC1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene
SMILESCCCCCCCCCCCCCCC#Cc1cc(C)c(C#CCCCCCCCCCCCCCC)c2ccccc12
InChIInChI=1S/C43H66/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34-40-38-39(3)41(43-37-33-32-36-42(40)43)35-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-33,36-38H,4-29H2,1-3H3
InChIKeyDKDPVTRMWMKYTI-UHFFFAOYSA-N
MW583.00 g/mol
LogP14.03
Rot. Bonds24

About 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene

1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene (PubChem CID 169050282) has the molecular formula C43H66 and a molecular weight of 583.00 g/mol. Its IUPAC name is 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene.

Molecular Properties

Compound Name1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene
PubChem CID169050282
Molecular FormulaC43H66
Molecular Weight583.00 g/mol
Exact Mass582.52
IUPAC Name1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene
SMILESCCCCCCCCCCCCCCC#Cc1cc(C)c(C#CCCCCCCCCCCCCCC)c2ccccc12
InChIInChI=1S/C43H66/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34-40-38-39(3)41(43-37-33-32-36-42(40)43)35-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-33,36-38H,4-29H2,1-3H3
InChIKeyDKDPVTRMWMKYTI-UHFFFAOYSA-N
XLogP14.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.00
LogP ≤ 514.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(oct-1-ynyl)benzene
CID 11087701
1,2,4-trimethyl-5-oct-1-ynylbenzene
CID 146003804
2,4-dimethyl-1-non-1-ynylbenzene
CID 146003256
4,5-dimethyl-2-oct-1-ynylaniline
CID 86095171
1,2-bis(oct-1-ynyl)dibenzothiophene
CID 138560177
5,7,12,14-tetrakis[2-(4-hexyl-2,6-dimethylphenyl)ethynyl]pentacene
CID 140759353
1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
1-hept-1-ynyl-2,3-dimethylbenzene
CID 146003227
ethyl 4-[2-[4-[2-(4-dodec-1-ynylnaphthalen-1-yl)ethynyl]naphthalen-1-yl]ethynyl]naphthalene-1-carboxylate
CID 71696773
tridec-1-ynylbenzene
CID 19991064
1-hex-1-ynylnaphthalene
CID 11769709
3,15-bis(dec-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene
CID 90264229

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene?
The IUPAC name of 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene (CID 169050282) is 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene.
What is the SMILES notation for 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene?
The canonical SMILES for 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene is CCCCCCCCCCCCCCC#Cc1cc(C)c(C#CCCCCCCCCCCCCCC)c2ccccc12.
What is the InChIKey of 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene?
The InChIKey is DKDPVTRMWMKYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34-40-38-39(3)41(43-37-33-32-36-42(40)43)35-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-33,36-38H,4-29H2,1-3H3.
What are the key properties of 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene?
1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene has a molecular weight of 583.00 g/mol, XLogP of 14.03, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene is sourced from PubChem (CID 169050282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).