5,11,17-triphenyl-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosane

C36H39NS3 — CID 76697603

IUPAC5,11,17-triphenyl-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosane
SMILESc1ccc(C2CC3SC4CC(c5ccccc5)CC5SC6CC(c7ccccc7)CC7SC(C2)C3N(C45)C76)cc1
InChIInChI=1S/C36H39NS3/c1-4-10-22(11-5-1)25-16-28-34-29(17-25)39-31-19-27(24-14-8-3-9-15-24)21-33-36(31)37(34)35-30(38-28)18-26(20-32(35)40-33)23-12-6-2-7-13-23/h1-15,25-36H,16-21H2
InChIKeyINNPNBSQROBIGY-UHFFFAOYSA-N
MW581.92 g/mol
LogP8.58
Rot. Bonds3

About 5,11,17-triphenyl-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosane

5,11,17-triphenyl-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosane (PubChem CID 76697603) has the molecular formula C36H39NS3 and a molecular weight of 581.92 g/mol. Its IUPAC name is 5,11,17-triphenyl-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosane.

Molecular Properties

Compound Name5,11,17-triphenyl-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosane
PubChem CID76697603
Molecular FormulaC36H39NS3
Molecular Weight581.92 g/mol
Exact Mass581.22
IUPAC Name5,11,17-triphenyl-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosane
SMILESc1ccc(C2CC3SC4CC(c5ccccc5)CC5SC6CC(c7ccccc7)CC7SC(C2)C3N(C45)C76)cc1
InChIInChI=1S/C36H39NS3/c1-4-10-22(11-5-1)25-16-28-34-29(17-25)39-31-19-27(24-14-8-3-9-15-24)21-33-36(31)37(34)35-30(38-28)18-26(20-32(35)40-33)23-12-6-2-7-13-23/h1-15,25-36H,16-21H2
InChIKeyINNPNBSQROBIGY-UHFFFAOYSA-N
XLogP8.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.92
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 174910153
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CID 601191
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CID 165445875

Frequently Asked Questions

What is the IUPAC name of 5,11,17-triphenyl-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosane?
The IUPAC name of 5,11,17-triphenyl-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosane (CID 76697603) is 5,11,17-triphenyl-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosane.
What is the SMILES notation for 5,11,17-triphenyl-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosane?
The canonical SMILES for 5,11,17-triphenyl-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosane is c1ccc(C2CC3SC4CC(c5ccccc5)CC5SC6CC(c7ccccc7)CC7SC(C2)C3N(C45)C76)cc1.
What is the InChIKey of 5,11,17-triphenyl-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosane?
The InChIKey is INNPNBSQROBIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NS3/c1-4-10-22(11-5-1)25-16-28-34-29(17-25)39-31-19-27(24-14-8-3-9-15-24)21-33-36(31)37(34)35-30(38-28)18-26(20-32(35)40-33)23-12-6-2-7-13-23/h1-15,25-36H,16-21H2.
What are the key properties of 5,11,17-triphenyl-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosane?
5,11,17-triphenyl-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosane has a molecular weight of 581.92 g/mol, XLogP of 8.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11,17-triphenyl-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosane is sourced from PubChem (CID 76697603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).