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

C48H27N3S2 — CID 130222633

IUPAC24-[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
SMILESc1ccc2c(-c3ccc(-c4nc(-n5c6ccccc6c6c7ccccc7c7c8ccccc8sc7c65)c5sc6ccccc6c5n4)cc3)cccc2c1
InChIInChI=1S/C48H27N3S2/c1-2-14-31-28(12-1)13-11-20-32(31)29-24-26-30(27-25-29)47-49-43-37-19-7-10-23-40(37)53-46(43)48(50-47)51-38-21-8-5-17-35(38)41-33-15-3-4-16-34(33)42-36-18-6-9-22-39(36)52-45(42)44(41)51/h1-27H
InChIKeyQMAWXNMJVDSUJA-UHFFFAOYSA-N
MW709.90 g/mol
LogP13.95
Rot. Bonds3

About 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

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 (PubChem CID 130222633) has the molecular formula C48H27N3S2 and a molecular weight of 709.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name24-[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
PubChem CID130222633
Molecular FormulaC48H27N3S2
Molecular Weight709.90 g/mol
Exact Mass709.16
IUPAC Name24-[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
SMILESc1ccc2c(-c3ccc(-c4nc(-n5c6ccccc6c6c7ccccc7c7c8ccccc8sc7c65)c5sc6ccccc6c5n4)cc3)cccc2c1
InChIInChI=1S/C48H27N3S2/c1-2-14-31-28(12-1)13-11-20-32(31)29-24-26-30(27-25-29)47-49-43-37-19-7-10-23-40(37)53-46(43)48(50-47)51-38-21-8-5-17-35(38)41-33-15-3-4-16-34(33)42-36-18-6-9-22-39(36)52-45(42)44(41)51/h1-27H
InChIKeyQMAWXNMJVDSUJA-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-[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 with MolForge

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Related Compounds

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-chloro-[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 130222384
24-[4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidin-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 122548782
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
2-phenyl-4-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222377
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
4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118328150
24-(4,6-diphenyl-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;hydride
CID 161034662
2-naphthalen-2-yl-4-(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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 130222143
24-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]-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;24-[4-(4-naphthalen-2-ylquinazolin-2-yl)phenyl]-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 158824357
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(-c3ccc(-c4nc(-n5c6ccccc6c6c7ccccc7c7c8ccccc8sc7c65)c5sc6ccccc6c5n4)cc3)cccc2c1.
What is the InChIKey of 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?
The InChIKey is QMAWXNMJVDSUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3S2/c1-2-14-31-28(12-1)13-11-20-32(31)29-24-26-30(27-25-29)47-49-43-37-19-7-10-23-40(37)53-46(43)48(50-47)51-38-21-8-5-17-35(38)41-33-15-3-4-16-34(33)42-36-18-6-9-22-39(36)52-45(42)44(41)51/h1-27H.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 130222633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).