5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

C24H13ClN2S — CID 154600708

IUPAC5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
SMILESClc1nc(-c2ccccc2)c2ccc3sc4c5ccccc5ccc4c3c2n1
InChIInChI=1S/C24H13ClN2S/c25-24-26-21(15-7-2-1-3-8-15)18-12-13-19-20(22(18)27-24)17-11-10-14-6-4-5-9-16(14)23(17)28-19/h1-13H
InChIKeyAOYSHPJZYGGPEE-UHFFFAOYSA-N
MW396.90 g/mol
LogP7.47
Rot. Bonds1

About 5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (PubChem CID 154600708) has the molecular formula C24H13ClN2S and a molecular weight of 396.90 g/mol. Its IUPAC name is 5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.

Molecular Properties

Compound Name5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
PubChem CID154600708
Molecular FormulaC24H13ClN2S
Molecular Weight396.90 g/mol
Exact Mass396.05
IUPAC Name5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
SMILESClc1nc(-c2ccccc2)c2ccc3sc4c5ccccc5ccc4c3c2n1
InChIInChI=1S/C24H13ClN2S/c25-24-26-21(15-7-2-1-3-8-15)18-12-13-19-20(22(18)27-24)17-11-10-14-6-4-5-9-16(14)23(17)28-19/h1-13H
InChIKeyAOYSHPJZYGGPEE-UHFFFAOYSA-N
XLogP7.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene with MolForge

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Related Compounds

20-(4-phenylbenzo[h]quinazolin-2-yl)-9-thia-21-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 126701941
2-chloro-4-naphtho[1,2-b][1]benzothiol-8-yl-6-[3-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845132
2-naphtho[1,2-b][1]benzothiol-3-yl-4-phenylbenzo[h]quinazoline
CID 155473733
15-chloro-13-phenyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 118551545
13-phenyl-15-(3-phenylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 129128966
2-chloro-4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118544075
4-(3-bromophenyl)-2-chlorobenzo[h]quinazoline
CID 121402158
2,6-dichloro-4,8-diphenylpyrimido[5,4-d]pyrimidine
CID 88869157
3-(4-phenylbenzo[h]quinazolin-2-yl)-14,22-dithia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
CID 118602170
2,6-dichloro-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155403715
6-[4-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130190832
4-phenyl-2-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaen-10-yl)benzo[h]quinazoline
CID 147629543

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The IUPAC name of 5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (CID 154600708) is 5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.
What is the SMILES notation for 5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The canonical SMILES for 5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is Clc1nc(-c2ccccc2)c2ccc3sc4c5ccccc5ccc4c3c2n1.
What is the InChIKey of 5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The InChIKey is AOYSHPJZYGGPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClN2S/c25-24-26-21(15-7-2-1-3-8-15)18-12-13-19-20(22(18)27-24)17-11-10-14-6-4-5-9-16(14)23(17)28-19/h1-13H.
What are the key properties of 5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene has a molecular weight of 396.90 g/mol, XLogP of 7.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-phenyl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is sourced from PubChem (CID 154600708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).