(1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene

C26H20N2 — CID 119079460

IUPAC(1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene
SMILESc1ccc(C23C4[C@H]5N=N[C@@H]4[C@@H]4[C@@H]5[C@@]2(c2ccccc2)[C@@]43c2ccccc2)cc1
InChIInChI=1S/C26H20N2/c1-4-10-16(11-5-1)24-19-20-23-21(22(19)27-28-23)26(24,18-14-8-3-9-15-18)25(20,24)17-12-6-2-7-13-17/h1-15,19-23H/t19-,20-,21?,22-,23+,24-,25+,26?/m0/s1
InChIKeyCFTZWOUSJQYYFS-XFZRMKDYSA-N
MW360.46 g/mol
LogP4.91
Rot. Bonds3

About (1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene

(1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene (PubChem CID 119079460) has the molecular formula C26H20N2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene.

Molecular Properties

Compound Name(1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene
PubChem CID119079460
Molecular FormulaC26H20N2
Molecular Weight360.46 g/mol
Exact Mass360.16
IUPAC Name(1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene
SMILESc1ccc(C23C4[C@H]5N=N[C@@H]4[C@@H]4[C@@H]5[C@@]2(c2ccccc2)[C@@]43c2ccccc2)cc1
InChIInChI=1S/C26H20N2/c1-4-10-16(11-5-1)24-19-20-23-21(22(19)27-28-23)26(24,18-14-8-3-9-15-18)25(20,24)17-12-6-2-7-13-17/h1-15,19-23H/t19-,20-,21?,22-,23+,24-,25+,26?/m0/s1
InChIKeyCFTZWOUSJQYYFS-XFZRMKDYSA-N
XLogP4.91
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene?
The IUPAC name of (1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene (CID 119079460) is (1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene.
What is the SMILES notation for (1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene?
The canonical SMILES for (1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene is c1ccc(C23C4[C@H]5N=N[C@@H]4[C@@H]4[C@@H]5[C@@]2(c2ccccc2)[C@@]43c2ccccc2)cc1.
What is the InChIKey of (1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene?
The InChIKey is CFTZWOUSJQYYFS-XFZRMKDYSA-N. The full InChI is InChI=1S/C26H20N2/c1-4-10-16(11-5-1)24-19-20-23-21(22(19)27-28-23)26(24,18-14-8-3-9-15-18)25(20,24)17-12-6-2-7-13-17/h1-15,19-23H/t19-,20-,21?,22-,23+,24-,25+,26?/m0/s1.
What are the key properties of (1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene?
(1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene has a molecular weight of 360.46 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,6R,7R,8S)-3,4,5-triphenyl-9,10-diazapentacyclo[4.4.0.02,8.03,5.04,7]dec-9-ene is sourced from PubChem (CID 119079460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).