2-(3,3-dimethyl-22-aza-3-silahexacyclo[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-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

C50H33N3SSi — CID 140918067

IUPAC2-(3,3-dimethyl-22-aza-3-silahexacyclo[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-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[Si]1(C)c2ccccc2-c2ccc3cc4c5ccccc5n(-c5nc(-c6ccc(-c7cccc8ccccc78)cc6)c6c(n5)sc5ccccc56)c4cc3c21
InChIInChI=1S/C50H33N3SSi/c1-55(2)45-21-10-7-16-37(45)38-27-26-33-28-41-36-15-5-8-19-42(36)53(43(41)29-40(33)48(38)55)50-51-47(46-39-17-6-9-20-44(39)54-49(46)52-50)32-24-22-31(23-25-32)35-18-11-13-30-12-3-4-14-34(30)35/h3-29H,1-2H3
InChIKeyCPTMDIGQYXLEGH-UHFFFAOYSA-N
MW735.99 g/mol
LogP12.39
Rot. Bonds3

About 2-(3,3-dimethyl-22-aza-3-silahexacyclo[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-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine

2-(3,3-dimethyl-22-aza-3-silahexacyclo[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-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 140918067) has the molecular formula C50H33N3SSi and a molecular weight of 735.99 g/mol. Its IUPAC name is 2-(3,3-dimethyl-22-aza-3-silahexacyclo[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-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(3,3-dimethyl-22-aza-3-silahexacyclo[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-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID140918067
Molecular FormulaC50H33N3SSi
Molecular Weight735.99 g/mol
Exact Mass735.22
IUPAC Name2-(3,3-dimethyl-22-aza-3-silahexacyclo[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-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESC[Si]1(C)c2ccccc2-c2ccc3cc4c5ccccc5n(-c5nc(-c6ccc(-c7cccc8ccccc78)cc6)c6c(n5)sc5ccccc56)c4cc3c21
InChIInChI=1S/C50H33N3SSi/c1-55(2)45-21-10-7-16-37(45)38-27-26-33-28-41-36-15-5-8-19-42(36)53(43(41)29-40(33)48(38)55)50-51-47(46-39-17-6-9-20-44(39)54-49(46)52-50)32-24-22-31(23-25-32)35-18-11-13-30-12-3-4-14-34(30)35/h3-29H,1-2H3
InChIKeyCPTMDIGQYXLEGH-UHFFFAOYSA-N
XLogP12.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.99
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-(3,3-dimethyl-22-aza-3-silahexacyclo[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-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

22-(4-dibenzothiophen-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621522
22-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621521
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[2,3-d]pyrimidine
CID 166003606
2-benzo[b]carbazol-5-yl-4-(9,9-dimethylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391893
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391616
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391980
2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 177283264
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146392122
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130333603
16-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
CID 140905674
22-[4-(4-phenylphenyl)benzo[h]quinazolin-2-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621480
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 162473135

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-22-aza-3-silahexacyclo[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-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-(3,3-dimethyl-22-aza-3-silahexacyclo[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-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine (CID 140918067) is 2-(3,3-dimethyl-22-aza-3-silahexacyclo[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-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-(3,3-dimethyl-22-aza-3-silahexacyclo[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-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-(3,3-dimethyl-22-aza-3-silahexacyclo[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-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is C[Si]1(C)c2ccccc2-c2ccc3cc4c5ccccc5n(-c5nc(-c6ccc(-c7cccc8ccccc78)cc6)c6c(n5)sc5ccccc56)c4cc3c21.
What is the InChIKey of 2-(3,3-dimethyl-22-aza-3-silahexacyclo[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-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is CPTMDIGQYXLEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3SSi/c1-55(2)45-21-10-7-16-37(45)38-27-26-33-28-41-36-15-5-8-19-42(36)53(43(41)29-40(33)48(38)55)50-51-47(46-39-17-6-9-20-44(39)54-49(46)52-50)32-24-22-31(23-25-32)35-18-11-13-30-12-3-4-14-34(30)35/h3-29H,1-2H3.
What are the key properties of 2-(3,3-dimethyl-22-aza-3-silahexacyclo[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-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine?
2-(3,3-dimethyl-22-aza-3-silahexacyclo[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-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 735.99 g/mol, XLogP of 12.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-22-aza-3-silahexacyclo[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-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 140918067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).