24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

C48H27N3S2 — CID 118544008

IUPAC24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)nc4c3sc3ccccc34)c3ccccc23)cc1
InChIInChI=1S/C48H27N3S2/c1-2-14-28(15-3-1)29-26-27-33(31-17-5-4-16-30(29)31)43-47-44(37-22-10-13-25-40(37)53-47)50-48(49-43)51-38-23-11-8-20-35(38)41-32-18-6-7-19-34(32)46-42(45(41)51)36-21-9-12-24-39(36)52-46/h1-27H
InChIKeyLFSSVXFPLVAEST-UHFFFAOYSA-N
MW709.90 g/mol
LogP13.95
Rot. Bonds3

About 24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene

24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (PubChem CID 118544008) has the molecular formula C48H27N3S2 and a molecular weight of 709.90 g/mol. Its IUPAC name is 24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.

Molecular Properties

Compound Name24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
PubChem CID118544008
Molecular FormulaC48H27N3S2
Molecular Weight709.90 g/mol
Exact Mass709.16
IUPAC Name24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
SMILESc1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)nc4c3sc3ccccc34)c3ccccc23)cc1
InChIInChI=1S/C48H27N3S2/c1-2-14-28(15-3-1)29-26-27-33(31-17-5-4-16-30(29)31)43-47-44(37-22-10-13-25-40(37)53-47)50-48(49-43)51-38-23-11-8-20-35(38)41-32-18-6-7-19-34(32)46-42(45(41)51)36-21-9-12-24-39(36)52-46/h1-27H
InChIKeyLFSSVXFPLVAEST-UHFFFAOYSA-N
XLogP13.95
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.90
LogP ≤ 513.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene with MolForge

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Related Compounds

24-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 160796692
24-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118544051
18-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118551481
24-[4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118543861
18-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 159535590
24-(4-pyridin-3-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 118544025
9-[4-(6-phenylnaphthalen-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118551373
2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385
24-(5-phenylpyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 122466021
12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 129224804
2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline
CID 129298942
21-phenyl-24-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 155335678

Frequently Asked Questions

What is the IUPAC name of 24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?
The IUPAC name of 24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene (CID 118544008) is 24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene.
What is the SMILES notation for 24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?
The canonical SMILES for 24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)nc4c3sc3ccccc34)c3ccccc23)cc1.
What is the InChIKey of 24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?
The InChIKey is LFSSVXFPLVAEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3S2/c1-2-14-28(15-3-1)29-26-27-33(31-17-5-4-16-30(29)31)43-47-44(37-22-10-13-25-40(37)53-47)50-48(49-43)51-38-23-11-8-20-35(38)41-32-18-6-7-19-34(32)46-42(45(41)51)36-21-9-12-24-39(36)52-46/h1-27H.
What are the key properties of 24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene?
24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene has a molecular weight of 709.90 g/mol, XLogP of 13.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 24-[4-(4-phenylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 118544008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).