4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine

C47H29N3S2 — CID 163902972

IUPAC4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c4cc5ccccc5cc4n(-c4nc(-c5ccc6sc7ccccc7c6c5)c5sc6ccccc6c5n4)c3cc21
InChIInChI=1S/C47H29N3S2/c1-47(2)36-16-8-5-13-29(36)32-24-34-33-21-26-11-3-4-12-27(26)23-38(33)50(39(34)25-37(32)47)46-48-43(45-44(49-46)31-15-7-10-18-41(31)52-45)28-19-20-42-35(22-28)30-14-6-9-17-40(30)51-42/h3-25H,1-2H3
InChIKeyQLMGMQPDLCHOJQ-UHFFFAOYSA-N
MW699.90 g/mol
LogP13.44
Rot. Bonds2

About 4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163902972) has the molecular formula C47H29N3S2 and a molecular weight of 699.90 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID163902972
Molecular FormulaC47H29N3S2
Molecular Weight699.90 g/mol
Exact Mass699.18
IUPAC Name4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)c2ccccc2-c2cc3c4cc5ccccc5cc4n(-c4nc(-c5ccc6sc7ccccc7c6c5)c5sc6ccccc6c5n4)c3cc21
InChIInChI=1S/C47H29N3S2/c1-47(2)36-16-8-5-13-29(36)32-24-34-33-21-26-11-3-4-12-27(26)23-38(33)50(39(34)25-37(32)47)46-48-43(45-44(49-46)31-15-7-10-18-41(31)52-45)28-19-20-42-35(22-28)30-14-6-9-17-40(30)51-42/h3-25H,1-2H3
InChIKeyQLMGMQPDLCHOJQ-UHFFFAOYSA-N
XLogP13.44
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

13-dibenzothiophen-2-yl-15-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-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 126718425
2-(9,9-dimethyl-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaen-16-yl)-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 140905578
2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-3-yl)-[1]benzofuro[3,2-d]pyrimidine;2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-[4-(9,9-dimethylfluoren-2-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-2-yl]benzo[b]carbazole
CID 157190729
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
7-(4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-b]carbazole
CID 129224970
2-(3,3-dimethyl-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 140918083
2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142571900
2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391893
2-[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130333901
2-chloro-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 126718718
9-(4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-oxa-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene
CID 163955672
10-dibenzothiophen-2-yl-7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]carbazole;3-dibenzothiophen-4-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 158568095

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 163902972) is 4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2cc3c4cc5ccccc5cc4n(-c4nc(-c5ccc6sc7ccccc7c6c5)c5sc6ccccc6c5n4)c3cc21.
What is the InChIKey of 4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is QLMGMQPDLCHOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S2/c1-47(2)36-16-8-5-13-29(36)32-24-34-33-21-26-11-3-4-12-27(26)23-38(33)50(39(34)25-37(32)47)46-48-43(45-44(49-46)31-15-7-10-18-41(31)52-45)28-19-20-42-35(22-28)30-14-6-9-17-40(30)51-42/h3-25H,1-2H3.
What are the key properties of 4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 699.90 g/mol, XLogP of 13.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-2-yl-2-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaen-12-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163902972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).