16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one

C42H23N5OS2 — CID 171448154

IUPAC16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one
SMILESO=c1nc2sc3ccccc3n2c2cc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c4)c3cc12
InChIInChI=1S/C42H23N5OS2/c48-41-30-23-33-29(22-34(30)47-32-18-7-9-20-36(32)50-42(47)45-41)27-15-4-6-17-31(27)46(33)26-14-10-13-25(21-26)40-43-37(24-11-2-1-3-12-24)39-38(44-40)28-16-5-8-19-35(28)49-39/h1-23H
InChIKeyYTLWUQAJCPOGOU-UHFFFAOYSA-N
MW677.81 g/mol
LogP10.65
Rot. Bonds3

About 16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one

16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one (PubChem CID 171448154) has the molecular formula C42H23N5OS2 and a molecular weight of 677.81 g/mol. Its IUPAC name is 16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one.

Molecular Properties

Compound Name16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one
PubChem CID171448154
Molecular FormulaC42H23N5OS2
Molecular Weight677.81 g/mol
Exact Mass677.13
IUPAC Name16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one
SMILESO=c1nc2sc3ccccc3n2c2cc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c4)c3cc12
InChIInChI=1S/C42H23N5OS2/c48-41-30-23-33-29(22-34(30)47-32-18-7-9-20-36(32)50-42(47)45-41)27-15-4-6-17-31(27)46(33)26-14-10-13-25(21-26)40-43-37(24-11-2-1-3-12-24)39-38(44-40)28-16-5-8-19-35(28)49-39/h1-23H
InChIKeyYTLWUQAJCPOGOU-UHFFFAOYSA-N
XLogP10.65
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one with MolForge

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Related Compounds

4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
2-(3-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 144884626
4-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
2-(3-carbazol-9-ylphenyl)-4-[3-(8-phenylnaphthalen-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177283104
12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333843
8-(3-carbazol-9-ylcarbazol-9-yl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146606246
4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232332
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163783705
2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232323
2-[3-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134575229
4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158207930
2-carbazol-9-yl-4-[3-(2-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177271578

Frequently Asked Questions

What is the IUPAC name of 16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one?
The IUPAC name of 16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one (CID 171448154) is 16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one.
What is the SMILES notation for 16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one?
The canonical SMILES for 16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one is O=c1nc2sc3ccccc3n2c2cc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c4)c3cc12.
What is the InChIKey of 16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one?
The InChIKey is YTLWUQAJCPOGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N5OS2/c48-41-30-23-33-29(22-34(30)47-32-18-7-9-20-36(32)50-42(47)45-41)27-15-4-6-17-31(27)46(33)26-14-10-13-25(21-26)40-43-37(24-11-2-1-3-12-24)39-38(44-40)28-16-5-8-19-35(28)49-39/h1-23H.
What are the key properties of 16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one?
16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one has a molecular weight of 677.81 g/mol, XLogP of 10.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-9-thia-2,11,16-triazahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(13),3,5,7,10,14,17,19,21,23-decaen-12-one is sourced from PubChem (CID 171448154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).