hexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane

C59H90N14O14 — CID 173388637

IUPAChexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane
SMILESCC(CN=C=O)CC(C)(C)CCN=C=O.CCCCCC(N=C=O)N=C=O.CCCCCC(N=C=O)N=C=O.CCCCCC(N=C=O)N=C=O.CCCCCC(N=C=O)N=C=O.CCCCCC(N=C=O)N=C=O.CCCCCC(N=C=O)N=C=O
InChIInChI=1S/C11H18N2O2.6C8H12N2O2/c1-10(7-13-9-15)6-11(2,3)4-5-12-8-14;6*1-2-3-4-5-8(9-6-11)10-7-12/h10H,4-7H2,1-3H3;6*8H,2-5H2,1H3
InChIKeyIDCOWBOYXAHFMU-UHFFFAOYSA-N
MW1219.45 g/mol
LogP11.49
Rot. Bonds43

About hexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane

hexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane (PubChem CID 173388637) has the molecular formula C59H90N14O14 and a molecular weight of 1219.45 g/mol. Its IUPAC name is hexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane.

Molecular Properties

Compound Namehexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane
PubChem CID173388637
Molecular FormulaC59H90N14O14
Molecular Weight1219.45 g/mol
Exact Mass1218.68
IUPAC Namehexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane
SMILESCC(CN=C=O)CC(C)(C)CCN=C=O.CCCCCC(N=C=O)N=C=O.CCCCCC(N=C=O)N=C=O.CCCCCC(N=C=O)N=C=O.CCCCCC(N=C=O)N=C=O.CCCCCC(N=C=O)N=C=O.CCCCCC(N=C=O)N=C=O
InChIInChI=1S/C11H18N2O2.6C8H12N2O2/c1-10(7-13-9-15)6-11(2,3)4-5-12-8-14;6*1-2-3-4-5-8(9-6-11)10-7-12/h10H,4-7H2,1-3H3;6*8H,2-5H2,1H3
InChIKeyIDCOWBOYXAHFMU-UHFFFAOYSA-N
XLogP11.49
TPSA412.02 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds43
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.45
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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'}

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Related Compounds

1,6-diisocyanato-2,4,4-trimethylhexane;isocyanic acid;octane
CID 173127565
1,1-diisocyanatohexane;hydrogen peroxide
CID 174421669
1,1,5-triisocyanatopentane
CID 134346461
6,6,8-trimethyltridecane
CID 123736183
1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
CID 18694582
pentane;7,7,9-trimethylpentadecane
CID 161309819
1-isocyanato-2-(isocyanatomethyl)heptane
CID 159176194
4,6,6-trimethyldodecane
CID 123621829
4,4,6,12-tetramethyloctadecane
CID 123154666
(7S)-1,7-diisocyanatoundecane
CID 89383286
(2S)-2-isocyanatooctane
CID 7018274
3,3,4,4-tetrafluoro-1-isocyanatononane
CID 159006949

Frequently Asked Questions

What is the IUPAC name of hexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane?
The IUPAC name of hexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane (CID 173388637) is hexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane.
What is the SMILES notation for hexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane?
The canonical SMILES for hexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane is CC(CN=C=O)CC(C)(C)CCN=C=O.CCCCCC(N=C=O)N=C=O.CCCCCC(N=C=O)N=C=O.CCCCCC(N=C=O)N=C=O.CCCCCC(N=C=O)N=C=O.CCCCCC(N=C=O)N=C=O.CCCCCC(N=C=O)N=C=O.
What is the InChIKey of hexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane?
The InChIKey is IDCOWBOYXAHFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2.6C8H12N2O2/c1-10(7-13-9-15)6-11(2,3)4-5-12-8-14;6*1-2-3-4-5-8(9-6-11)10-7-12/h10H,4-7H2,1-3H3;6*8H,2-5H2,1H3.
What are the key properties of hexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane?
hexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane has a molecular weight of 1219.45 g/mol, XLogP of 11.49, 43 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(1,1-diisocyanatohexane);1,6-diisocyanato-2,4,4-trimethylhexane is sourced from PubChem (CID 173388637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).