24-[4-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-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 137421836

IUPAC24-[4-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-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
SMILESc1ccc2cc(-c3nc(-c4ccc(-n5c6ccccc6c6c7ccccc7c7sc8ccccc8c7c65)cc4)c4sc5ccccc5c4n3)ccc2c1
InChIInChI=1S/C48H27N3S2/c1-2-12-30-27-31(22-21-28(30)11-1)48-49-43(47-44(50-48)37-17-7-10-20-40(37)53-47)29-23-25-32(26-24-29)51-38-18-8-5-15-35(38)41-33-13-3-4-14-34(33)46-42(45(41)51)36-16-6-9-19-39(36)52-46/h1-27H
InChIKeyGQIKWKHKHKLXCI-UHFFFAOYSA-N
MW709.90 g/mol
LogP13.95
Rot. Bonds3

About 24-[4-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-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-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-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 137421836) has the molecular formula C48H27N3S2 and a molecular weight of 709.90 g/mol. Its IUPAC name is 24-[4-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-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-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-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 CID137421836
Molecular FormulaC48H27N3S2
Molecular Weight709.90 g/mol
Exact Mass709.16
IUPAC Name24-[4-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-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
SMILESc1ccc2cc(-c3nc(-c4ccc(-n5c6ccccc6c6c7ccccc7c7sc8ccccc8c7c65)cc4)c4sc5ccccc5c4n3)ccc2c1
InChIInChI=1S/C48H27N3S2/c1-2-12-30-27-31(22-21-28(30)11-1)48-49-43(47-44(50-48)37-17-7-10-20-40(37)53-47)29-23-25-32(26-24-29)51-38-18-8-5-15-35(38)41-33-13-3-4-14-34(33)46-42(45(41)51)36-16-6-9-19-39(36)52-46/h1-27H
InChIKeyGQIKWKHKHKLXCI-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-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-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

15-methyl-24-[4-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,18,20,22-decaene
CID 145349148
18-[4-[13-(9-phenylcarbazol-3-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-15-yl]phenyl]-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 130222314
2-[4-(4,23-diazaoctacyclo[14.13.1.02,14.03,11.05,10.017,22.023,30.024,29]triaconta-1,3(11),5,7,9,12,14,16(30),17,19,21,24,26,28-tetradecaen-4-yl)phenyl]-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 157142217
2-(3-carbazol-9-ylphenyl)-4-[4-(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-undecaen-24-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 137421693
9-[4-(4-naphthalen-2-ylphenyl)-[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 118551368
2-naphthalen-2-yl-4-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130222307
12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 130333800
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
2-[4-(12,21-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13,15,17,19,22,24,26,28-tetradecaen-21-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130258135
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
2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170412454
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

Frequently Asked Questions

What is the IUPAC name of 24-[4-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-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-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-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 137421836) is 24-[4-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-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-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-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-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-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 c1ccc2cc(-c3nc(-c4ccc(-n5c6ccccc6c6c7ccccc7c7sc8ccccc8c7c65)cc4)c4sc5ccccc5c4n3)ccc2c1.
What is the InChIKey of 24-[4-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-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 GQIKWKHKHKLXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3S2/c1-2-12-30-27-31(22-21-28(30)11-1)48-49-43(47-44(50-48)37-17-7-10-20-40(37)53-47)29-23-25-32(26-24-29)51-38-18-8-5-15-35(38)41-33-13-3-4-14-34(33)46-42(45(41)51)36-16-6-9-19-39(36)52-46/h1-27H.
What are the key properties of 24-[4-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-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-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-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-(2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-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 137421836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).