14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

C27H28N2S — CID 22735768

IUPAC14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESc1ccc(-c2ccccc2CN2CCC3C(C2)c2cccc4c2N3CCCS4)cc1
InChIInChI=1S/C27H28N2S/c1-2-8-20(9-3-1)22-11-5-4-10-21(22)18-28-16-14-25-24(19-28)23-12-6-13-26-27(23)29(25)15-7-17-30-26/h1-6,8-13,24-25H,7,14-19H2
InChIKeyNJWLDTGWNNJGMO-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.03
Rot. Bonds3

About 14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 22735768) has the molecular formula C27H28N2S and a molecular weight of 412.60 g/mol. Its IUPAC name is 14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.

Molecular Properties

Compound Name14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
PubChem CID22735768
Molecular FormulaC27H28N2S
Molecular Weight412.60 g/mol
Exact Mass412.20
IUPAC Name14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESc1ccc(-c2ccccc2CN2CCC3C(C2)c2cccc4c2N3CCCS4)cc1
InChIInChI=1S/C27H28N2S/c1-2-8-20(9-3-1)22-11-5-4-10-21(22)18-28-16-14-25-24(19-28)23-12-6-13-26-27(23)29(25)15-7-17-30-26/h1-6,8-13,24-25H,7,14-19H2
InChIKeyNJWLDTGWNNJGMO-UHFFFAOYSA-N
XLogP6.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

14-[(4-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 22736072
(11R,16S)-14-[3-(2-methoxyphenyl)propyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 172549480
(11R,16S)-14-(2-methylpentyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302528
(11R,16S)-14-(4-cyclohexylbutyl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302551
(11R,16S)-14-(1-phenylpropan-2-yl)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
CID 21302509
12-methyl-4-thia-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208384
4-[5-[[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]methyl]-4,5-dihydro-1,2-oxazol-3-yl]benzonitrile
CID 139939399
(4aR)-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline
CID 151381048
(10R,15S)-12-(2,3-dihydro-1-benzofuran-7-ylmethyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208192
12-(1-benzofuran-4-ylmethyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208377
(10R,15S)-12-(1-benzofuran-4-ylmethyl)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208568
1-[(2-phenylphenyl)methyl]azetidin-3-ol
CID 141021378

Frequently Asked Questions

What is the IUPAC name of 14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The IUPAC name of 14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 22735768) is 14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.
What is the SMILES notation for 14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The canonical SMILES for 14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is c1ccc(-c2ccccc2CN2CCC3C(C2)c2cccc4c2N3CCCS4)cc1.
What is the InChIKey of 14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The InChIKey is NJWLDTGWNNJGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2S/c1-2-8-20(9-3-1)22-11-5-4-10-21(22)18-28-16-14-25-24(19-28)23-12-6-13-26-27(23)29(25)15-7-17-30-26/h1-6,8-13,24-25H,7,14-19H2.
What are the key properties of 14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene has a molecular weight of 412.60 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(2-phenylphenyl)methyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is sourced from PubChem (CID 22735768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).