3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

C40H59N3 — CID 132584282

IUPAC3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESCCCCCCCCn1c2ccccc2c2c1c1c(c3ccccc3n1CCCCCCCC)n2CCCCCCCC
InChIInChI=1S/C40H59N3/c1-4-7-10-13-16-23-30-41-35-28-21-19-26-33(35)37-39(41)40-38(43(37)32-25-18-15-12-9-6-3)34-27-20-22-29-36(34)42(40)31-24-17-14-11-8-5-2/h19-22,26-29H,4-18,23-25,30-32H2,1-3H3
InChIKeyMGCJZAFVPRSQDV-UHFFFAOYSA-N
MW581.93 g/mol
LogP12.79
Rot. Bonds21

About 3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (PubChem CID 132584282) has the molecular formula C40H59N3 and a molecular weight of 581.93 g/mol. Its IUPAC name is 3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

Molecular Properties

Compound Name3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
PubChem CID132584282
Molecular FormulaC40H59N3
Molecular Weight581.93 g/mol
Exact Mass581.47
IUPAC Name3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESCCCCCCCCn1c2ccccc2c2c1c1c(c3ccccc3n1CCCCCCCC)n2CCCCCCCC
InChIInChI=1S/C40H59N3/c1-4-7-10-13-16-23-30-41-35-28-21-19-26-33(35)37-39(41)40-38(43(37)32-25-18-15-12-9-6-3)34-27-20-22-29-36(34)42(40)31-24-17-14-11-8-5-2/h19-22,26-29H,4-18,23-25,30-32H2,1-3H3
InChIKeyMGCJZAFVPRSQDV-UHFFFAOYSA-N
XLogP12.79
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.93
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene with MolForge

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Related Compounds

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CID 4166588
9-docosylcarbazole
CID 10528568
9-octylcarbazol-1-ol
CID 160567195
benzene;9-octylcarbazole
CID 175067369
1-bromo-9-heptadecylcarbazole
CID 174836685
1,2-dibromo-9-hexylcarbazole
CID 141427471
1-ethenyl-9-heptylcarbazole
CID 162355776
15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242710
15-decyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242711
15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242745
9-hexylpyrido[3,4-b]indole-1-carbaldehyde
CID 141373632
9-hexyl-2,7-bis[(E)-2-(9-hexylcarbazol-2-yl)ethenyl]carbazole
CID 58937439

Frequently Asked Questions

What is the IUPAC name of 3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The IUPAC name of 3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (CID 132584282) is 3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.
What is the SMILES notation for 3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The canonical SMILES for 3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is CCCCCCCCn1c2ccccc2c2c1c1c(c3ccccc3n1CCCCCCCC)n2CCCCCCCC.
What is the InChIKey of 3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The InChIKey is MGCJZAFVPRSQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59N3/c1-4-7-10-13-16-23-30-41-35-28-21-19-26-33(35)37-39(41)40-38(43(37)32-25-18-15-12-9-6-3)34-27-20-22-29-36(34)42(40)31-24-17-14-11-8-5-2/h19-22,26-29H,4-18,23-25,30-32H2,1-3H3.
What are the key properties of 3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene has a molecular weight of 581.93 g/mol, XLogP of 12.79, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,19-trioctyl-3,11,19-triazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is sourced from PubChem (CID 132584282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).