2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine

C52H31N5S — CID 163614571

IUPAC2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2cc3sc4nc(-c5cnc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)nc5)nc(-c5ccccc5)c4c3cc2-c2ccccc2)cc1
InChIInChI=1S/C52H31N5S/c1-4-14-32(15-5-1)40-28-42-45(29-41(40)33-16-6-2-7-17-33)58-51-48(42)49(36-20-8-3-9-21-36)55-50(56-51)37-30-53-52(54-31-37)57-43-26-24-34-18-10-12-22-38(34)46(43)47-39-23-13-11-19-35(39)25-27-44(47)57/h1-31H
InChIKeyHIWLVJLUXRASLF-UHFFFAOYSA-N
MW757.92 g/mol
LogP13.71
Rot. Bonds5

About 2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine

2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 163614571) has the molecular formula C52H31N5S and a molecular weight of 757.92 g/mol. Its IUPAC name is 2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID163614571
Molecular FormulaC52H31N5S
Molecular Weight757.92 g/mol
Exact Mass757.23
IUPAC Name2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2cc3sc4nc(-c5cnc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)nc5)nc(-c5ccccc5)c4c3cc2-c2ccccc2)cc1
InChIInChI=1S/C52H31N5S/c1-4-14-32(15-5-1)40-28-42-45(29-41(40)33-16-6-2-7-17-33)58-51-48(42)49(36-20-8-3-9-21-36)55-50(56-51)37-30-53-52(54-31-37)57-43-26-24-34-18-10-12-22-38(34)46(43)47-39-23-13-11-19-35(39)25-27-44(47)57/h1-31H
InChIKeyHIWLVJLUXRASLF-UHFFFAOYSA-N
XLogP13.71
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.92
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 148626682
2-[6-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine
CID 163435719
2-[8-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 146491398
16-phenyl-14-(3-phenylphenyl)-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 129129165
4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 159312477
2-phenyl-4-[4-(14-phenyl-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)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334260
2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)naphthalen-1-yl]-4,6,7-triphenyl-[1]benzofuro[2,3-d]pyrimidine;2-[4-(12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-12-yl)phenyl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 159742495
2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210670
2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489663
2,4-bis(2-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;2-naphthalen-1-yl-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-naphthalen-2-yl-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 163435286
15-phenyl-13-(11-phenylbenzo[c]carbazol-7-yl)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 170371648
2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine
CID 163897656

Frequently Asked Questions

What is the IUPAC name of 2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine (CID 163614571) is 2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2cc3sc4nc(-c5cnc(-n6c7ccc8ccccc8c7c7c8ccccc8ccc76)nc5)nc(-c5ccccc5)c4c3cc2-c2ccccc2)cc1.
What is the InChIKey of 2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is HIWLVJLUXRASLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5S/c1-4-14-32(15-5-1)40-28-42-45(29-41(40)33-16-6-2-7-17-33)58-51-48(42)49(36-20-8-3-9-21-36)55-50(56-51)37-30-53-52(54-31-37)57-43-26-24-34-18-10-12-22-38(34)46(43)47-39-23-13-11-19-35(39)25-27-44(47)57/h1-31H.
What are the key properties of 2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine?
2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 757.92 g/mol, XLogP of 13.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 163614571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).