hexane;isocyanic acid;tetracene

C28H30N4O4 — CID 175299920

IUPAChexane;isocyanic acid;tetracene
SMILESCCCCCC.N=C=O.N=C=O.N=C=O.N=C=O.c1ccc2cc3cc4ccccc4cc3cc2c1
InChIInChI=1S/C18H12.C6H14.4CHNO/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1;1-3-5-6-4-2;4*2-1-3/h1-12H;3-6H2,1-2H3;4*2H
InChIKeyQGNBFRZIMKITQV-UHFFFAOYSA-N
MW486.57 g/mol
LogP7.34
Rot. Bonds3

About hexane;isocyanic acid;tetracene

hexane;isocyanic acid;tetracene (PubChem CID 175299920) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is hexane;isocyanic acid;tetracene.

Molecular Properties

Compound Namehexane;isocyanic acid;tetracene
PubChem CID175299920
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Namehexane;isocyanic acid;tetracene
SMILESCCCCCC.N=C=O.N=C=O.N=C=O.N=C=O.c1ccc2cc3cc4ccccc4cc3cc2c1
InChIInChI=1S/C18H12.C6H14.4CHNO/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1;1-3-5-6-4-2;4*2-1-3/h1-12H;3-6H2,1-2H3;4*2H
InChIKeyQGNBFRZIMKITQV-UHFFFAOYSA-N
XLogP7.34
TPSA163.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

anthracene;isocyanic acid
CID 87568323
tetrakis(methanediimine);tetracene
CID 175029829
2,3-diheptylanthracene
CID 14089075
2,3-dioctadecylpentacene
CID 91251003
anthracene;hexan-1-ol
CID 174457209
decylbenzene;isocyanic acid
CID 172798735
icosane;isocyanic acid
CID 87494642
hexadecane;isocyanic acid
CID 159966047
heptane;isocyanic acid
CID 87075966
isocyanic acid;naphthalene
CID 87060346
2-octylanthracene
CID 23131226
2-butylpentacene
CID 172754039

Frequently Asked Questions

What is the IUPAC name of hexane;isocyanic acid;tetracene?
The IUPAC name of hexane;isocyanic acid;tetracene (CID 175299920) is hexane;isocyanic acid;tetracene.
What is the SMILES notation for hexane;isocyanic acid;tetracene?
The canonical SMILES for hexane;isocyanic acid;tetracene is CCCCCC.N=C=O.N=C=O.N=C=O.N=C=O.c1ccc2cc3cc4ccccc4cc3cc2c1.
What is the InChIKey of hexane;isocyanic acid;tetracene?
The InChIKey is QGNBFRZIMKITQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.C6H14.4CHNO/c1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1;1-3-5-6-4-2;4*2-1-3/h1-12H;3-6H2,1-2H3;4*2H.
What are the key properties of hexane;isocyanic acid;tetracene?
hexane;isocyanic acid;tetracene has a molecular weight of 486.57 g/mol, XLogP of 7.34, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;isocyanic acid;tetracene is sourced from PubChem (CID 175299920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).