6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,11,15-heptaene

C54H90N2 — CID 175717858

IUPAC6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,11,15-heptaene
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C=c2ccc3c4c(ccc(c24)=C1)=CN(CC(CCCCCCCC)CCCCCCCCCC)C=3
InChIInChI=1S/C54H90N2/c1-5-9-13-17-21-23-27-31-35-47(33-29-25-19-15-11-7-3)41-55-43-49-37-39-51-45-56(46-52-40-38-50(44-55)53(49)54(51)52)42-48(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-40,43-48H,5-36,41-42H2,1-4H3
InChIKeyACCGWXNUKNVXHW-UHFFFAOYSA-N
MW767.33 g/mol
LogP14.22
Rot. Bonds36

About 6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,11,15-heptaene

6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,11,15-heptaene (PubChem CID 175717858) has the molecular formula C54H90N2 and a molecular weight of 767.33 g/mol. Its IUPAC name is 6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,11,15-heptaene.

Molecular Properties

Compound Name6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,11,15-heptaene
PubChem CID175717858
Molecular FormulaC54H90N2
Molecular Weight767.33 g/mol
Exact Mass766.71
IUPAC Name6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,11,15-heptaene
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C=c2ccc3c4c(ccc(c24)=C1)=CN(CC(CCCCCCCC)CCCCCCCCCC)C=3
InChIInChI=1S/C54H90N2/c1-5-9-13-17-21-23-27-31-35-47(33-29-25-19-15-11-7-3)41-55-43-49-37-39-51-45-56(46-52-40-38-50(44-55)53(49)54(51)52)42-48(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-40,43-48H,5-36,41-42H2,1-4H3
InChIKeyACCGWXNUKNVXHW-UHFFFAOYSA-N
XLogP14.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.33
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,11,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,11,15-heptaene?
The IUPAC name of 6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,11,15-heptaene (CID 175717858) is 6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,11,15-heptaene.
What is the SMILES notation for 6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,11,15-heptaene?
The canonical SMILES for 6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,11,15-heptaene is CCCCCCCCCCC(CCCCCCCC)CN1C=c2ccc3c4c(ccc(c24)=C1)=CN(CC(CCCCCCCC)CCCCCCCCCC)C=3.
What is the InChIKey of 6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,11,15-heptaene?
The InChIKey is ACCGWXNUKNVXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H90N2/c1-5-9-13-17-21-23-27-31-35-47(33-29-25-19-15-11-7-3)41-55-43-49-37-39-51-45-56(46-52-40-38-50(44-55)53(49)54(51)52)42-48(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h37-40,43-48H,5-36,41-42H2,1-4H3.
What are the key properties of 6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,11,15-heptaene?
6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,11,15-heptaene has a molecular weight of 767.33 g/mol, XLogP of 14.22, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(2-octyldodecyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,7,9,11,15-heptaene is sourced from PubChem (CID 175717858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).