4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine

C39H23N5S — CID 146390265

IUPAC4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(N3c4ccccc4-c4ccc5ccccc5c4-n4c3nc3ccccc34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C39H23N5S/c1-2-13-25(14-3-1)34-37-35(29-17-7-11-21-33(29)45-37)42-38(41-34)44-31-19-9-6-16-27(31)28-23-22-24-12-4-5-15-26(24)36(28)43-32-20-10-8-18-30(32)40-39(43)44/h1-23H
InChIKeyLNAVZWPESNZFPY-UHFFFAOYSA-N
MW593.72 g/mol
LogP10.45
Rot. Bonds2

About 4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146390265) has the molecular formula C39H23N5S and a molecular weight of 593.72 g/mol. Its IUPAC name is 4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID146390265
Molecular FormulaC39H23N5S
Molecular Weight593.72 g/mol
Exact Mass593.17
IUPAC Name4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(N3c4ccccc4-c4ccc5ccccc5c4-n4c3nc3ccccc34)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C39H23N5S/c1-2-13-25(14-3-1)34-37-35(29-17-7-11-21-33(29)45-37)42-38(41-34)44-31-19-9-6-16-27(31)28-23-22-24-12-4-5-15-26(24)36(28)43-32-20-10-8-18-30(32)40-39(43)44/h1-23H
InChIKeyLNAVZWPESNZFPY-UHFFFAOYSA-N
XLogP10.45
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.72
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 155789003
2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385
2-benzo[c]carbazol-7-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 166849685
2-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)-4-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155788622
2-(4-carbazol-9-yl-9-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 129207904
2-(22-azahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaen-22-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154597902
4-naphthalen-1-yl-2-[12-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 147651971
4-naphthalen-2-yl-2-[14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 147865952
2-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146271012
2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163932930
12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 129224804
2-carbazol-9-yl-4-[2-(4-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177271655

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 146390265) is 4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(N3c4ccccc4-c4ccc5ccccc5c4-n4c3nc3ccccc34)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is LNAVZWPESNZFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N5S/c1-2-13-25(14-3-1)34-37-35(29-17-7-11-21-33(29)45-37)42-38(41-34)44-31-19-9-6-16-27(31)28-23-22-24-12-4-5-15-26(24)36(28)43-32-20-10-8-18-30(32)40-39(43)44/h1-23H.
What are the key properties of 4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 593.72 g/mol, XLogP of 10.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(2,9,11-triazahexacyclo[16.8.0.02,10.03,8.012,17.021,26]hexacosa-1(18),3,5,7,9,12,14,16,19,21,23,25-dodecaen-11-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146390265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).