21-methyl-18-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(24),22-decaene

C49H31N3S2 — CID 130222378

IUPAC21-methyl-18-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(24),22-decaene
SMILESCC1C=Cc2c(n(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)nc4c3sc3ccccc34)c3c4ccccc4c4sc5ccccc5c4c23)C1
InChIInChI=1S/C49H31N3S2/c1-28-21-26-36-39(27-28)52(45-34-14-4-5-15-35(34)46-43(42(36)45)37-16-6-8-19-40(37)53-46)49-47-44(38-17-7-9-20-41(38)54-47)50-48(51-49)31-24-22-30(23-25-31)33-18-10-12-29-11-2-3-13-32(29)33/h2-26,28H,27H2,1H3
InChIKeyHZMHVMCWYPGSNP-UHFFFAOYSA-N
MW725.94 g/mol
LogP14.00
Rot. Bonds3

About 21-methyl-18-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(24),22-decaene

21-methyl-18-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(24),22-decaene (PubChem CID 130222378) has the molecular formula C49H31N3S2 and a molecular weight of 725.94 g/mol. Its IUPAC name is 21-methyl-18-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(24),22-decaene.

Molecular Properties

Compound Name21-methyl-18-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(24),22-decaene
PubChem CID130222378
Molecular FormulaC49H31N3S2
Molecular Weight725.94 g/mol
Exact Mass725.20
IUPAC Name21-methyl-18-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(24),22-decaene
SMILESCC1C=Cc2c(n(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)nc4c3sc3ccccc34)c3c4ccccc4c4sc5ccccc5c4c23)C1
InChIInChI=1S/C49H31N3S2/c1-28-21-26-36-39(27-28)52(45-34-14-4-5-15-35(34)46-43(42(36)45)37-16-6-8-19-40(37)53-46)49-47-44(38-17-7-9-20-41(38)54-47)50-48(51-49)31-24-22-30(23-25-31)33-18-10-12-29-11-2-3-13-32(29)33/h2-26,28H,27H2,1H3
InChIKeyHZMHVMCWYPGSNP-UHFFFAOYSA-N
XLogP14.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.94
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 21-methyl-18-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(24),22-decaene with MolForge

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Related Compounds

24-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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 130222633
18-[2-(3-methyl-2,3-dihydronaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-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 130222137
4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118328150
24-[4,6-bis(4-naphthalen-1-ylphenyl)-1,3,5-triazin-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 154593193
24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,11,13,15,18,20,22-decaene
CID 130222800
4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258596
24-(2-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-4-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-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-21-phenanthren-9-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(23),19,21-undecaene;24-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-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-[2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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 158414692
4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232334
18-[4-(2-naphthalen-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-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 137421854
2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 139441932
18-[4-(2-naphthalen-1-yl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-4-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 130222549
12-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 163934459

Frequently Asked Questions

What is the IUPAC name of 21-methyl-18-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(24),22-decaene?
The IUPAC name of 21-methyl-18-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(24),22-decaene (CID 130222378) is 21-methyl-18-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(24),22-decaene.
What is the SMILES notation for 21-methyl-18-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(24),22-decaene?
The canonical SMILES for 21-methyl-18-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(24),22-decaene is CC1C=Cc2c(n(-c3nc(-c4ccc(-c5cccc6ccccc56)cc4)nc4c3sc3ccccc34)c3c4ccccc4c4sc5ccccc5c4c23)C1.
What is the InChIKey of 21-methyl-18-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(24),22-decaene?
The InChIKey is HZMHVMCWYPGSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3S2/c1-28-21-26-36-39(27-28)52(45-34-14-4-5-15-35(34)46-43(42(36)45)37-16-6-8-19-40(37)53-46)49-47-44(38-17-7-9-20-41(38)54-47)50-48(51-49)31-24-22-30(23-25-31)33-18-10-12-29-11-2-3-13-32(29)33/h2-26,28H,27H2,1H3.
What are the key properties of 21-methyl-18-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(24),22-decaene?
21-methyl-18-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(24),22-decaene has a molecular weight of 725.94 g/mol, XLogP of 14.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methyl-18-[2-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-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(24),22-decaene is sourced from PubChem (CID 130222378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).