2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

C46H27N3S — CID 163641623

IUPAC2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cc(-c2nc(-c3ccc4ccccc4c3)c3sc4ccccc4c3n2)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1
InChIInChI=1S/C46H27N3S/c1-2-13-31-26-32(21-20-28(31)10-1)43-45-44(37-18-7-8-19-40(37)50-45)48-46(47-43)33-14-9-15-34(27-33)49-38-24-22-29-11-3-5-16-35(29)41(38)42-36-17-6-4-12-30(36)23-25-39(42)49/h1-27H
InChIKeyIETDCZFBQCLCMJ-UHFFFAOYSA-N
MW653.81 g/mol
LogP12.74
Rot. Bonds3

About 2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine

2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163641623) has the molecular formula C46H27N3S and a molecular weight of 653.81 g/mol. Its IUPAC name is 2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID163641623
Molecular FormulaC46H27N3S
Molecular Weight653.81 g/mol
Exact Mass653.19
IUPAC Name2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cc(-c2nc(-c3ccc4ccccc4c3)c3sc4ccccc4c3n2)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1
InChIInChI=1S/C46H27N3S/c1-2-13-31-26-32(21-20-28(31)10-1)43-45-44(37-18-7-8-19-40(37)50-45)48-46(47-43)33-14-9-15-34(27-33)49-38-24-22-29-11-3-5-16-35(29)41(38)42-36-17-6-4-12-30(36)23-25-39(42)49/h1-27H
InChIKeyIETDCZFBQCLCMJ-UHFFFAOYSA-N
XLogP12.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.81
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 144884626
2-[3-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134575229
2-(3-carbazol-9-ylphenyl)-4-[3-(8-phenylnaphthalen-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177283104
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
4-naphthalen-2-yl-2-[7-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 162501470
2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzofuro[3,2-d]pyrimidine
CID 163454069
12-[3-[4-naphthalen-2-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 166916168
4-phenyl-2-[7-(10-phenylbenzo[c]carbazol-7-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153090525
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
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163783705
2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232323
2-[9-(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)naphtho[2,1-b][1]benzofuran-11-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 167424185

Frequently Asked Questions

What is the IUPAC name of 2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 163641623) is 2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is c1cc(-c2nc(-c3ccc4ccccc4c3)c3sc4ccccc4c3n2)cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)c1.
What is the InChIKey of 2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is IETDCZFBQCLCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3S/c1-2-13-31-26-32(21-20-28(31)10-1)43-45-44(37-18-7-8-19-40(37)50-45)48-46(47-43)33-14-9-15-34(27-33)49-38-24-22-29-11-3-5-16-35(29)41(38)42-36-17-6-4-12-30(36)23-25-39(42)49/h1-27H.
What are the key properties of 2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 653.81 g/mol, XLogP of 12.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(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)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163641623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).