21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

C46H26N4S2 — CID 176627111

IUPAC21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
SMILESc1ccc2c(c1)Sc1cccc3c4c5ccccc5n(-c5nc(-c6ccc(-c7ccc8ccccc8c7)cc6)c6sc7ccccc7c6n5)c4n-2c13
InChIInChI=1S/C46H26N4S2/c1-2-11-30-26-31(25-22-27(30)10-1)28-20-23-29(24-21-28)41-44-42(33-13-4-7-17-37(33)52-44)48-46(47-41)50-35-15-5-3-12-32(35)40-34-14-9-19-39-43(34)49(45(40)50)36-16-6-8-18-38(36)51-39/h1-26H
InChIKeyUPDLGIWCQXSEGB-UHFFFAOYSA-N
MW698.88 g/mol
LogP12.84
Rot. Bonds3

About 21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627111) has the molecular formula C46H26N4S2 and a molecular weight of 698.88 g/mol. Its IUPAC name is 21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

Compound Name21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
PubChem CID176627111
Molecular FormulaC46H26N4S2
Molecular Weight698.88 g/mol
Exact Mass698.16
IUPAC Name21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
SMILESc1ccc2c(c1)Sc1cccc3c4c5ccccc5n(-c5nc(-c6ccc(-c7ccc8ccccc8c7)cc6)c6sc7ccccc7c6n5)c4n-2c13
InChIInChI=1S/C46H26N4S2/c1-2-11-30-26-31(25-22-27(30)10-1)28-20-23-29(24-21-28)41-44-42(33-13-4-7-17-37(33)52-44)48-46(47-41)50-35-15-5-3-12-32(35)40-34-14-9-19-39-43(34)49(45(40)50)36-16-6-8-18-38(36)51-39/h1-26H
InChIKeyUPDLGIWCQXSEGB-UHFFFAOYSA-N
XLogP12.84
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.88
LogP ≤ 512.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene with MolForge

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Related Compounds

21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627469
21-[4-(3-dibenzothiophen-4-ylphenyl)benzo[h]quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627920
21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627234
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
21-[3-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627961
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-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157276230
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
4-naphthalen-2-yl-2-[14-(4-phenylquinazolin-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 147865952
4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 176627571
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
4-naphthalen-2-yl-2-(5-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 138708684

Frequently Asked Questions

What is the IUPAC name of 21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?
The IUPAC name of 21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (CID 176627111) is 21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.
What is the SMILES notation for 21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?
The canonical SMILES for 21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is c1ccc2c(c1)Sc1cccc3c4c5ccccc5n(-c5nc(-c6ccc(-c7ccc8ccccc8c7)cc6)c6sc7ccccc7c6n5)c4n-2c13.
What is the InChIKey of 21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?
The InChIKey is UPDLGIWCQXSEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4S2/c1-2-11-30-26-31(25-22-27(30)10-1)28-20-23-29(24-21-28)41-44-42(33-13-4-7-17-37(33)52-44)48-46(47-41)50-35-15-5-3-12-32(35)40-34-14-9-19-39-43(34)49(45(40)50)36-16-6-8-18-38(36)51-39/h1-26H.
What are the key properties of 21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?
21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 698.88 g/mol, XLogP of 12.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).