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

C45H26N4S — CID 155788754

IUPAC2-[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
SMILESc1ccc2c(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)cc(-c3nc(-c4ccncc4)c4sc5ccccc5c4n3)cc2c1
InChIInChI=1S/C45H26N4S/c1-4-14-33-27(9-1)19-20-35-34-16-7-11-28-12-8-17-37(40(28)34)49(43(33)35)38-26-31(25-30-10-2-3-13-32(30)38)45-47-41(29-21-23-46-24-22-29)44-42(48-45)36-15-5-6-18-39(36)50-44/h1-26H
InChIKeyQSDOZVBXZLENHV-UHFFFAOYSA-N
MW654.80 g/mol
LogP12.48
Rot. Bonds3

About 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

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 (PubChem CID 155788754) has the molecular formula C45H26N4S and a molecular weight of 654.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID155788754
Molecular FormulaC45H26N4S
Molecular Weight654.80 g/mol
Exact Mass654.19
IUPAC Name2-[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
SMILESc1ccc2c(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)cc(-c3nc(-c4ccncc4)c4sc5ccccc5c4n3)cc2c1
InChIInChI=1S/C45H26N4S/c1-4-14-33-27(9-1)19-20-35-34-16-7-11-28-12-8-17-37(40(28)34)49(43(33)35)38-26-31(25-30-10-2-3-13-32(30)38)45-47-41(29-21-23-46-24-22-29)44-42(48-45)36-15-5-6-18-39(36)50-44/h1-26H
InChIKeyQSDOZVBXZLENHV-UHFFFAOYSA-N
XLogP12.48
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-[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-(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-[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-1-yl]-4-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-[2-(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-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;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)phenyl]-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 159531204
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
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-[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
2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163800171
12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-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-decaene
CID 155789233
12-[2-(3-phenanthren-9-ylquinoxalin-2-yl)naphthalen-1-yl]-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-decaene
CID 146214121
2-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160968814

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)cc(-c3nc(-c4ccncc4)c4sc5ccccc5c4n3)cc2c1.
What is the InChIKey of 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?
The InChIKey is QSDOZVBXZLENHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4S/c1-4-14-33-27(9-1)19-20-35-34-16-7-11-28-12-8-17-37(40(28)34)49(43(33)35)38-26-31(25-30-10-2-3-13-32(30)38)45-47-41(29-21-23-46-24-22-29)44-42(48-45)36-15-5-6-18-39(36)50-44/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 654.80 g/mol, XLogP of 12.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(12-azapentacyclo[11.7.1.02,11.05,10.017,21]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 is sourced from PubChem (CID 155788754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).