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

C49H31N3S2 — CID 145349148

IUPAC15-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
SMILESCC1CC=Cc2c1c1c3ccccc3n(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc5c4sc4ccccc45)cc3)c1c1c2sc2ccccc21
InChIInChI=1S/C49H31N3S2/c1-28-11-10-17-37-41(28)42-34-14-4-7-18-38(34)52(46(42)43-35-15-5-8-19-39(35)53-47(37)43)33-25-23-30(24-26-33)44-48-45(36-16-6-9-20-40(36)54-48)51-49(50-44)32-22-21-29-12-2-3-13-31(29)27-32/h2-10,12-28H,11H2,1H3
InChIKeyHMRNBJFFCDZRAI-UHFFFAOYSA-N
MW725.94 g/mol
LogP14.32
Rot. Bonds3

About 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

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 (PubChem CID 145349148) has the molecular formula C49H31N3S2 and a molecular weight of 725.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID145349148
Molecular FormulaC49H31N3S2
Molecular Weight725.94 g/mol
Exact Mass725.20
IUPAC Name15-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
SMILESCC1CC=Cc2c1c1c3ccccc3n(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc5c4sc4ccccc45)cc3)c1c1c2sc2ccccc21
InChIInChI=1S/C49H31N3S2/c1-28-11-10-17-37-41(28)42-34-14-4-7-18-38(34)52(46(42)43-35-15-5-8-19-39(35)53-47(37)43)33-25-23-30(24-26-33)44-48-45(36-16-6-9-20-40(36)54-48)51-49(50-44)32-22-21-29-12-2-3-13-31(29)27-32/h2-10,12-28H,11H2,1H3
InChIKeyHMRNBJFFCDZRAI-UHFFFAOYSA-N
XLogP14.32
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 ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170412454
4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158058435
2-(7-benzo[b]carbazol-5-yldibenzofuran-3-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 149384454
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
4-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
2-(8-benzo[b]carbazol-5-yldibenzofuran-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 157477610
4-[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]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[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]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;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)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157212124
2-(9-phenylcarbazol-3-yl)-4-[4-[3-[9-[4-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]carbazol-4-yl]carbazol-9-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 138493475

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC=Cc2c1c1c3ccccc3n(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc5c4sc4ccccc45)cc3)c1c1c2sc2ccccc21.
What is the InChIKey of 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?
The InChIKey is HMRNBJFFCDZRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3S2/c1-28-11-10-17-37-41(28)42-34-14-4-7-18-38(34)52(46(42)43-35-15-5-8-19-39(35)53-47(37)43)33-25-23-30(24-26-33)44-48-45(36-16-6-9-20-40(36)54-48)51-49(50-44)32-22-21-29-12-2-3-13-31(29)27-32/h2-10,12-28H,11H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 725.94 g/mol, XLogP of 14.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145349148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).