1,1,1-triisocyanatohexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne

C39H3N3O3 — CID 20804896

IUPAC1,1,1-triisocyanatohexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(N=C=O)(N=C=O)N=C=O
InChIInChI=1S/C39H3N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39(40-36-43,41-37-44)42-38-45/h1H3
InChIKeyOXXIXVMSGBPXSX-UHFFFAOYSA-N
MW561.47 g/mol
LogP-0.27
Rot. Bonds3

About 1,1,1-triisocyanatohexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne

1,1,1-triisocyanatohexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne (PubChem CID 20804896) has the molecular formula C39H3N3O3 and a molecular weight of 561.47 g/mol. Its IUPAC name is 1,1,1-triisocyanatohexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne.

Molecular Properties

Compound Name1,1,1-triisocyanatohexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne
PubChem CID20804896
Molecular FormulaC39H3N3O3
Molecular Weight561.47 g/mol
Exact Mass561.02
IUPAC Name1,1,1-triisocyanatohexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(N=C=O)(N=C=O)N=C=O
InChIInChI=1S/C39H3N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39(40-36-43,41-37-44)42-38-45/h1H3
InChIKeyOXXIXVMSGBPXSX-UHFFFAOYSA-N
XLogP-0.27
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.47
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

icosa-2,4,6,8,10,12,14,16,18-nonayne
CID 22082360
tetratetracontahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126,128,130,132,134,136,138,140,142-henheptacontayne
CID 123192391
octaoctacontahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102,104,106,108,110,112,114,116,118,120,122,124,126,128,130,132,134,136,138,140,142,144,146,148,150,152,154,156,158,160,162,164,166,168,170,172,174,176,178,180,182,184,186-trinonacontayne
CID 123157218
hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne
CID 21343619
2-chloro-2-isocyanato-3,3-dimethylbutane
CID 134871631
cyclopropane;hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne
CID 91199081
1-bromo-2-isocyanato-2-methylpropane
CID 14448838
3,5-ditert-butyl-3,5-diisocyanato-2,2,6,6-tetramethylheptane
CID 20528071
1-(1,1-diisocyanatoethylsulfanyl)-1,1-diisocyanatoethane
CID 54050968
nonadeca-1,3,5,7,9,11,13,15,17-nonayne;oxovanadium
CID 58372598
2-isocyanato-2-methylpropane;octane
CID 19005108
6,6-diisocyanatoundecane
CID 161043518

Frequently Asked Questions

What is the IUPAC name of 1,1,1-triisocyanatohexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne?
The IUPAC name of 1,1,1-triisocyanatohexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne (CID 20804896) is 1,1,1-triisocyanatohexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne.
What is the SMILES notation for 1,1,1-triisocyanatohexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne?
The canonical SMILES for 1,1,1-triisocyanatohexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(N=C=O)(N=C=O)N=C=O.
What is the InChIKey of 1,1,1-triisocyanatohexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne?
The InChIKey is OXXIXVMSGBPXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H3N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39(40-36-43,41-37-44)42-38-45/h1H3.
What are the key properties of 1,1,1-triisocyanatohexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne?
1,1,1-triisocyanatohexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne has a molecular weight of 561.47 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-triisocyanatohexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne is sourced from PubChem (CID 20804896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).