2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C47H28N4S — CID 155788567

IUPAC2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(N5c6ccc7ccccc7c6-c6cccc7cccc5c67)cc4)nc4c3sc3ccccc34)cc2)nc1
InChIInChI=1S/C47H28N4S/c1-2-12-35-29(9-1)24-27-40-43(35)37-14-7-10-31-11-8-16-39(42(31)37)51(40)34-25-22-33(23-26-34)47-49-44(46-45(50-47)36-13-3-4-17-41(36)52-46)32-20-18-30(19-21-32)38-15-5-6-28-48-38/h1-28H
InChIKeyWMRCCPXKGIDRPO-UHFFFAOYSA-N
MW680.84 g/mol
LogP13.00
Rot. Bonds4

About 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 155788567) has the molecular formula C47H28N4S and a molecular weight of 680.84 g/mol. Its IUPAC name is 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID155788567
Molecular FormulaC47H28N4S
Molecular Weight680.84 g/mol
Exact Mass680.20
IUPAC Name2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc(N5c6ccc7ccccc7c6-c6cccc7cccc5c67)cc4)nc4c3sc3ccccc34)cc2)nc1
InChIInChI=1S/C47H28N4S/c1-2-12-35-29(9-1)24-27-40-43(35)37-14-7-10-31-11-8-16-39(42(31)37)51(40)34-25-22-33(23-26-34)47-49-44(46-45(50-47)36-13-3-4-17-41(36)52-46)32-20-18-30(19-21-32)38-15-5-6-28-48-38/h1-28H
InChIKeyWMRCCPXKGIDRPO-UHFFFAOYSA-N
XLogP13.00
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-[7-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 155789243
12-[4-[4-(4-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[8-[4-(4-quinolin-8-ylphenyl)quinazolin-2-yl]naphthalen-2-yl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-quinolin-8-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 158106653
2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-2-yl]-4-pyridin-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155789094
12-[4-(4-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155788914
2-[6-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)naphthalen-2-yl]-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155789284
2-[3,5-bis(4-pyridin-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210532
2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)naphthalen-2-yl]-4-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155788754
2-[3-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-dibenzothiophen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155788624
2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163800171
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-(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-[5-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)naphthalen-1-yl]-4-dibenzofuran-1-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)-4-(4-quinolin-8-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158214446

Frequently Asked Questions

What is the IUPAC name of 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 155788567) is 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccc(N5c6ccc7ccccc7c6-c6cccc7cccc5c67)cc4)nc4c3sc3ccccc34)cc2)nc1.
What is the InChIKey of 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is WMRCCPXKGIDRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4S/c1-2-12-35-29(9-1)24-27-40-43(35)37-14-7-10-31-11-8-16-39(42(31)37)51(40)34-25-22-33(23-26-34)47-49-44(46-45(50-47)36-13-3-4-17-41(36)52-46)32-20-18-30(19-21-32)38-15-5-6-28-48-38/h1-28H.
What are the key properties of 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 680.84 g/mol, XLogP of 13.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(12-azapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-12-yl)phenyl]-4-(4-pyridin-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 155788567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).