9,18-dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

C30H40N2S2 — CID 71528054

IUPAC9,18-dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCCCCCCCCn1c2cc3c4sccc4n(CCCCCCCC)c3cc2c2sccc21
InChIInChI=1S/C30H40N2S2/c1-3-5-7-9-11-13-17-31-25-15-19-33-29(25)23-22-28-24(21-27(23)31)30-26(16-20-34-30)32(28)18-14-12-10-8-6-4-2/h15-16,19-22H,3-14,17-18H2,1-2H3
InChIKeyFZKDKYNURJDDNA-UHFFFAOYSA-N
MW492.80 g/mol
LogP10.75
Rot. Bonds14

About 9,18-dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

9,18-dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (PubChem CID 71528054) has the molecular formula C30H40N2S2 and a molecular weight of 492.80 g/mol. Its IUPAC name is 9,18-dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.

Molecular Properties

Compound Name9,18-dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
PubChem CID71528054
Molecular FormulaC30H40N2S2
Molecular Weight492.80 g/mol
Exact Mass492.26
IUPAC Name9,18-dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCCCCCCCCn1c2cc3c4sccc4n(CCCCCCCC)c3cc2c2sccc21
InChIInChI=1S/C30H40N2S2/c1-3-5-7-9-11-13-17-31-25-15-19-33-29(25)23-22-28-24(21-27(23)31)30-26(16-20-34-30)32(28)18-14-12-10-8-6-4-2/h15-16,19-22H,3-14,17-18H2,1-2H3
InChIKeyFZKDKYNURJDDNA-UHFFFAOYSA-N
XLogP10.75
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.80
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,18-dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene with MolForge

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Related Compounds

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CID 134962763
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CID 59941581
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CID 88907597
2-[[4-[10-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-fluorophenyl]methylidene]propanedinitrile
CID 90357203
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CID 118135737
9,18-bis(4-fluorophenyl)-6-N,6-N,15-N,15-N-tetraphenyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-6,15-diamine
CID 118135766
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CID 143069362

Frequently Asked Questions

What is the IUPAC name of 9,18-dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The IUPAC name of 9,18-dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (CID 71528054) is 9,18-dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.
What is the SMILES notation for 9,18-dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The canonical SMILES for 9,18-dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is CCCCCCCCn1c2cc3c4sccc4n(CCCCCCCC)c3cc2c2sccc21.
What is the InChIKey of 9,18-dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The InChIKey is FZKDKYNURJDDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2S2/c1-3-5-7-9-11-13-17-31-25-15-19-33-29(25)23-22-28-24(21-27(23)31)30-26(16-20-34-30)32(28)18-14-12-10-8-6-4-2/h15-16,19-22H,3-14,17-18H2,1-2H3.
What are the key properties of 9,18-dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
9,18-dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene has a molecular weight of 492.80 g/mol, XLogP of 10.75, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-dioctyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is sourced from PubChem (CID 71528054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).