2-[6-(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)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine

C45H26N4S — CID 163435719

IUPAC2-[6-(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)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)nc4)nc4sc5ccccc5c34)ccc2c1
InChIInChI=1S/C45H26N4S/c1-2-12-30-25-31(18-17-27(30)9-1)43-42-35-15-7-8-16-38(35)50-45(42)48-44(47-43)32-21-24-39(46-26-32)49-36-22-19-28-10-3-5-13-33(28)40(36)41-34-14-6-4-11-29(34)20-23-37(41)49/h1-26H
InChIKeyAUIAFUQRZLMLPM-UHFFFAOYSA-N
MW654.80 g/mol
LogP12.13
Rot. Bonds3

About 2-[6-(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)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine

2-[6-(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)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 163435719) has the molecular formula C45H26N4S and a molecular weight of 654.80 g/mol. Its IUPAC name is 2-[6-(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)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[6-(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)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID163435719
Molecular FormulaC45H26N4S
Molecular Weight654.80 g/mol
Exact Mass654.19
IUPAC Name2-[6-(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)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc2cc(-c3nc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)nc4)nc4sc5ccccc5c34)ccc2c1
InChIInChI=1S/C45H26N4S/c1-2-12-30-25-31(18-17-27(30)9-1)43-42-35-15-7-8-16-38(35)50-45(42)48-44(47-43)32-21-24-39(46-26-32)49-36-22-19-28-10-3-5-13-33(28)40(36)41-34-14-6-4-11-29(34)20-23-37(41)49/h1-26H
InChIKeyAUIAFUQRZLMLPM-UHFFFAOYSA-N
XLogP12.13
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[6-(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)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

7-[5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]benzo[c]carbazole
CID 129074476
2-[2-(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)pyrimidin-5-yl]-4,6,7-triphenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 163614571
2-(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)-4-dibenzofuran-3-yl-[1]benzothiolo[2,3-d]pyrimidine
CID 163897656
2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210670
2-phenyl-4-[4-(14-phenyl-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)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334260
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
2-(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)-4,6-diphenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 148626682
2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine
CID 130260138
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[5-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-(4-phenylquinolin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 158188970
4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 159312477
2,4-bis(2-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;2-naphthalen-1-yl-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-naphthalen-2-yl-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 163435286
2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666

Frequently Asked Questions

What is the IUPAC name of 2-[6-(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)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-[6-(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)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine (CID 163435719) is 2-[6-(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)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[6-(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)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[6-(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)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine is c1ccc2cc(-c3nc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)nc4)nc4sc5ccccc5c34)ccc2c1.
What is the InChIKey of 2-[6-(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)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is AUIAFUQRZLMLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4S/c1-2-12-30-25-31(18-17-27(30)9-1)43-42-35-15-7-8-16-38(35)50-45(42)48-44(47-43)32-21-24-39(46-26-32)49-36-22-19-28-10-3-5-13-33(28)40(36)41-34-14-6-4-11-29(34)20-23-37(41)49/h1-26H.
What are the key properties of 2-[6-(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)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine?
2-[6-(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)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 654.80 g/mol, XLogP of 12.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(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)-3-pyridinyl]-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 163435719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).