(11R,12R)-8,11,12,15-tetramethyl-4,9,14-triphenyl-3,10,13-trithia-5-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,8,14-pentaene

C33H27NS3 — CID 122381530

IUPAC(11R,12R)-8,11,12,15-tetramethyl-4,9,14-triphenyl-3,10,13-trithia-5-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,8,14-pentaene
SMILESCC1=C(c2ccccc2)S[C@]2(C)C1=c1nc(-c3ccccc3)sc1=C1C(C)=C(c3ccccc3)S[C@]12C
InChIInChI=1S/C33H27NS3/c1-20-25-27-30(35-31(34-27)24-18-12-7-13-19-24)26-21(2)29(23-16-10-6-11-17-23)37-33(26,4)32(25,3)36-28(20)22-14-8-5-9-15-22/h5-19H,1-4H3/t32-,33-/m1/s1
InChIKeyFHQPHECLGIRQIO-CZNDPXEESA-N
MW533.79 g/mol
LogP8.00
Rot. Bonds3

About (11R,12R)-8,11,12,15-tetramethyl-4,9,14-triphenyl-3,10,13-trithia-5-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,8,14-pentaene

(11R,12R)-8,11,12,15-tetramethyl-4,9,14-triphenyl-3,10,13-trithia-5-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,8,14-pentaene (PubChem CID 122381530) has the molecular formula C33H27NS3 and a molecular weight of 533.79 g/mol. Its IUPAC name is (11R,12R)-8,11,12,15-tetramethyl-4,9,14-triphenyl-3,10,13-trithia-5-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,8,14-pentaene.

Molecular Properties

Compound Name(11R,12R)-8,11,12,15-tetramethyl-4,9,14-triphenyl-3,10,13-trithia-5-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,8,14-pentaene
PubChem CID122381530
Molecular FormulaC33H27NS3
Molecular Weight533.79 g/mol
Exact Mass533.13
IUPAC Name(11R,12R)-8,11,12,15-tetramethyl-4,9,14-triphenyl-3,10,13-trithia-5-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,8,14-pentaene
SMILESCC1=C(c2ccccc2)S[C@]2(C)C1=c1nc(-c3ccccc3)sc1=C1C(C)=C(c3ccccc3)S[C@]12C
InChIInChI=1S/C33H27NS3/c1-20-25-27-30(35-31(34-27)24-18-12-7-13-19-24)26-21(2)29(23-16-10-6-11-17-23)37-33(26,4)32(25,3)36-28(20)22-14-8-5-9-15-22/h5-19H,1-4H3/t32-,33-/m1/s1
InChIKeyFHQPHECLGIRQIO-CZNDPXEESA-N
XLogP8.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.79
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (11R,12R)-8,11,12,15-tetramethyl-4,9,14-triphenyl-3,10,13-trithia-5-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,8,14-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,12R)-8,11,12,15-tetramethyl-4,9,14-triphenyl-3,10,13-trithia-5-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,8,14-pentaene?
The IUPAC name of (11R,12R)-8,11,12,15-tetramethyl-4,9,14-triphenyl-3,10,13-trithia-5-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,8,14-pentaene (CID 122381530) is (11R,12R)-8,11,12,15-tetramethyl-4,9,14-triphenyl-3,10,13-trithia-5-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,8,14-pentaene.
What is the SMILES notation for (11R,12R)-8,11,12,15-tetramethyl-4,9,14-triphenyl-3,10,13-trithia-5-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,8,14-pentaene?
The canonical SMILES for (11R,12R)-8,11,12,15-tetramethyl-4,9,14-triphenyl-3,10,13-trithia-5-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,8,14-pentaene is CC1=C(c2ccccc2)S[C@]2(C)C1=c1nc(-c3ccccc3)sc1=C1C(C)=C(c3ccccc3)S[C@]12C.
What is the InChIKey of (11R,12R)-8,11,12,15-tetramethyl-4,9,14-triphenyl-3,10,13-trithia-5-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,8,14-pentaene?
The InChIKey is FHQPHECLGIRQIO-CZNDPXEESA-N. The full InChI is InChI=1S/C33H27NS3/c1-20-25-27-30(35-31(34-27)24-18-12-7-13-19-24)26-21(2)29(23-16-10-6-11-17-23)37-33(26,4)32(25,3)36-28(20)22-14-8-5-9-15-22/h5-19H,1-4H3/t32-,33-/m1/s1.
What are the key properties of (11R,12R)-8,11,12,15-tetramethyl-4,9,14-triphenyl-3,10,13-trithia-5-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,8,14-pentaene?
(11R,12R)-8,11,12,15-tetramethyl-4,9,14-triphenyl-3,10,13-trithia-5-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,8,14-pentaene has a molecular weight of 533.79 g/mol, XLogP of 8.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,12R)-8,11,12,15-tetramethyl-4,9,14-triphenyl-3,10,13-trithia-5-azatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,8,14-pentaene is sourced from PubChem (CID 122381530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).