20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene

C28H17N3S — CID 138640258

IUPAC20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4cc5sc6ncncc6c5cc43)cc2)cc1
InChIInChI=1S/C28H17N3S/c1-2-6-18(7-3-1)19-10-12-20(13-11-19)31-25-9-5-4-8-21(25)22-15-27-23(14-26(22)31)24-16-29-17-30-28(24)32-27/h1-17H
InChIKeyJMHQGGAKJSILNQ-UHFFFAOYSA-N
MW427.53 g/mol
LogP7.61
Rot. Bonds2

About 20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene

20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene (PubChem CID 138640258) has the molecular formula C28H17N3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene.

Molecular Properties

Compound Name20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
PubChem CID138640258
Molecular FormulaC28H17N3S
Molecular Weight427.53 g/mol
Exact Mass427.11
IUPAC Name20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4cc5sc6ncncc6c5cc43)cc2)cc1
InChIInChI=1S/C28H17N3S/c1-2-6-18(7-3-1)19-10-12-20(13-11-19)31-25-9-5-4-8-21(25)22-15-27-23(14-26(22)31)24-16-29-17-30-28(24)32-27/h1-17H
InChIKeyJMHQGGAKJSILNQ-UHFFFAOYSA-N
XLogP7.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene with MolForge

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Related Compounds

14-(4-phenylphenyl)-10-thia-6,8,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
CID 138640043
11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 167193260
11-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 118502936
5-phenyl-11-[4-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 142356573
5-(4-phenylphenyl)-11-(5-phenylpyrimidin-2-yl)indolo[3,2-b]carbazole
CID 155139599
7-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193393
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(4-phenylphenyl)indolo[3,2-b]carbazole
CID 139481204
20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene
CID 138640187
10-(9-phenylcarbazol-3-yl)-7-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 160787122
9-[4-[3-(4-carbazol-9-ylphenyl)-2,6-diphenylthieno[2,3-f][1]benzothiol-7-yl]phenyl]carbazole
CID 175976686
5-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 118301344
5-(4-dibenzothiophen-3-ylphenyl)-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 171414679

Frequently Asked Questions

What is the IUPAC name of 20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?
The IUPAC name of 20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene (CID 138640258) is 20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene.
What is the SMILES notation for 20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?
The canonical SMILES for 20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene is c1ccc(-c2ccc(-n3c4ccccc4c4cc5sc6ncncc6c5cc43)cc2)cc1.
What is the InChIKey of 20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?
The InChIKey is JMHQGGAKJSILNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N3S/c1-2-6-18(7-3-1)19-10-12-20(13-11-19)31-25-9-5-4-8-21(25)22-15-27-23(14-26(22)31)24-16-29-17-30-28(24)32-27/h1-17H.
What are the key properties of 20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene?
20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene has a molecular weight of 427.53 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(4-phenylphenyl)-10-thia-6,8,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene is sourced from PubChem (CID 138640258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).