2-deca-1,3,5,7,9-pentaynoxy-3-(2-decoxy-9-decylcarbazol-3-yl)-9-decylcarbazole;molecular hydrogen

C64H96N2O2 — CID 160532789

IUPAC2-deca-1,3,5,7,9-pentaynoxy-3-(2-decoxy-9-decylcarbazol-3-yl)-9-decylcarbazole;molecular hydrogen
SMILESC#CC#CC#CC#CC#COc1cc2c(cc1-c1cc3c4ccccc4n(CCCCCCCCCC)c3cc1OCCCCCCCCCC)c1ccccc1n2CCCCCCCCCC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C64H76N2O2.10H2/c1-5-9-13-17-21-25-29-37-45-65-59-43-35-33-41-53(59)55-49-57(63(51-61(55)65)67-47-39-31-27-23-19-15-11-7-3)58-50-56-54-42-34-36-44-60(54)66(46-38-30-26-22-18-14-10-6-2)62(56)52-64(58)68-48-40-32-28-24-20-16-12-8-4;;;;;;;;;;/h3,33-36,41-44,49-52H,5-6,8-10,12-14,16-18,20-22,24-26,28-30,32,37-38,40,45-46,48H2,1-2,4H3;10*1H
InChIKeyQVTQMKQHZNYMPC-UHFFFAOYSA-N
MW925.48 g/mol
LogP19.81
Rot. Bonds30

About 2-deca-1,3,5,7,9-pentaynoxy-3-(2-decoxy-9-decylcarbazol-3-yl)-9-decylcarbazole;molecular hydrogen

2-deca-1,3,5,7,9-pentaynoxy-3-(2-decoxy-9-decylcarbazol-3-yl)-9-decylcarbazole;molecular hydrogen (PubChem CID 160532789) has the molecular formula C64H96N2O2 and a molecular weight of 925.48 g/mol. Its IUPAC name is 2-deca-1,3,5,7,9-pentaynoxy-3-(2-decoxy-9-decylcarbazol-3-yl)-9-decylcarbazole;molecular hydrogen.

Molecular Properties

Compound Name2-deca-1,3,5,7,9-pentaynoxy-3-(2-decoxy-9-decylcarbazol-3-yl)-9-decylcarbazole;molecular hydrogen
PubChem CID160532789
Molecular FormulaC64H96N2O2
Molecular Weight925.48 g/mol
Exact Mass924.75
IUPAC Name2-deca-1,3,5,7,9-pentaynoxy-3-(2-decoxy-9-decylcarbazol-3-yl)-9-decylcarbazole;molecular hydrogen
SMILESC#CC#CC#CC#CC#COc1cc2c(cc1-c1cc3c4ccccc4n(CCCCCCCCCC)c3cc1OCCCCCCCCCC)c1ccccc1n2CCCCCCCCCC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C64H76N2O2.10H2/c1-5-9-13-17-21-25-29-37-45-65-59-43-35-33-41-53(59)55-49-57(63(51-61(55)65)67-47-39-31-27-23-19-15-11-7-3)58-50-56-54-42-34-36-44-60(54)66(46-38-30-26-22-18-14-10-6-2)62(56)52-64(58)68-48-40-32-28-24-20-16-12-8-4;;;;;;;;;;/h3,33-36,41-44,49-52H,5-6,8-10,12-14,16-18,20-22,24-26,28-30,32,37-38,40,45-46,48H2,1-2,4H3;10*1H
InChIKeyQVTQMKQHZNYMPC-UHFFFAOYSA-N
XLogP19.81
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.48
LogP ≤ 519.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-dodecoxy-9-dodecylcarbazole
CID 15163810
9-octadecyl-2-octoxycarbazole
CID 15163807
2-octoxy-9-octylcarbazole
CID 15163804
2-[2-hexa-1,3,5-triynoxy-5-hexoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene
CID 90974840
2-[2-deca-1,3,5,7,9-pentaynoxy-5-decoxy-4-(5-methylthiophen-2-yl)phenyl]-5-methylthiophene;2-methyl-5-[4-(5-methylthiophen-2-yl)-2-octa-1,3,5,7-tetraynoxy-5-octoxyphenyl]thiophene
CID 90873107
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
benzene;9-octylcarbazole
CID 175067369
30-octa-1,3,5,7-tetraynoxy-34-octoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
CID 59194257
5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one
CID 67958902
2-methoxy-9-octylcarbazol-3-amine
CID 14114866
N,N-dimethyl-2-(9-octylcarbazol-2-yl)oxyethanamine
CID 56676367

Frequently Asked Questions

What is the IUPAC name of 2-deca-1,3,5,7,9-pentaynoxy-3-(2-decoxy-9-decylcarbazol-3-yl)-9-decylcarbazole;molecular hydrogen?
The IUPAC name of 2-deca-1,3,5,7,9-pentaynoxy-3-(2-decoxy-9-decylcarbazol-3-yl)-9-decylcarbazole;molecular hydrogen (CID 160532789) is 2-deca-1,3,5,7,9-pentaynoxy-3-(2-decoxy-9-decylcarbazol-3-yl)-9-decylcarbazole;molecular hydrogen.
What is the SMILES notation for 2-deca-1,3,5,7,9-pentaynoxy-3-(2-decoxy-9-decylcarbazol-3-yl)-9-decylcarbazole;molecular hydrogen?
The canonical SMILES for 2-deca-1,3,5,7,9-pentaynoxy-3-(2-decoxy-9-decylcarbazol-3-yl)-9-decylcarbazole;molecular hydrogen is C#CC#CC#CC#CC#COc1cc2c(cc1-c1cc3c4ccccc4n(CCCCCCCCCC)c3cc1OCCCCCCCCCC)c1ccccc1n2CCCCCCCCCC.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 2-deca-1,3,5,7,9-pentaynoxy-3-(2-decoxy-9-decylcarbazol-3-yl)-9-decylcarbazole;molecular hydrogen?
The InChIKey is QVTQMKQHZNYMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H76N2O2.10H2/c1-5-9-13-17-21-25-29-37-45-65-59-43-35-33-41-53(59)55-49-57(63(51-61(55)65)67-47-39-31-27-23-19-15-11-7-3)58-50-56-54-42-34-36-44-60(54)66(46-38-30-26-22-18-14-10-6-2)62(56)52-64(58)68-48-40-32-28-24-20-16-12-8-4;;;;;;;;;;/h3,33-36,41-44,49-52H,5-6,8-10,12-14,16-18,20-22,24-26,28-30,32,37-38,40,45-46,48H2,1-2,4H3;10*1H.
What are the key properties of 2-deca-1,3,5,7,9-pentaynoxy-3-(2-decoxy-9-decylcarbazol-3-yl)-9-decylcarbazole;molecular hydrogen?
2-deca-1,3,5,7,9-pentaynoxy-3-(2-decoxy-9-decylcarbazol-3-yl)-9-decylcarbazole;molecular hydrogen has a molecular weight of 925.48 g/mol, XLogP of 19.81, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deca-1,3,5,7,9-pentaynoxy-3-(2-decoxy-9-decylcarbazol-3-yl)-9-decylcarbazole;molecular hydrogen is sourced from PubChem (CID 160532789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).