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[2,3-d]pyrimidine

C50H28N4S — CID 130259107

IUPAC4-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[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc3c4cc5c(c6ccccc6n5-c5nc(-c6ccc7ccccc7c6)c6c(n5)sc5ccccc56)c5c6ccccc6n(c3c2)c45)cc1
InChIInChI=1S/C50H28N4S/c1-2-12-29(13-3-1)32-24-25-34-38-28-42-44(45-36-17-7-9-19-39(36)53(48(38)45)41(34)27-32)35-16-6-10-20-40(35)54(42)50-51-47(33-23-22-30-14-4-5-15-31(30)26-33)46-37-18-8-11-21-43(37)55-49(46)52-50/h1-28H
InChIKeyBIZUXNSNWJITGR-UHFFFAOYSA-N
MW716.87 g/mol
LogP13.58
Rot. Bonds3

About 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[2,3-d]pyrimidine

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[2,3-d]pyrimidine (PubChem CID 130259107) has the molecular formula C50H28N4S and a molecular weight of 716.87 g/mol. Its IUPAC name is 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[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-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[2,3-d]pyrimidine
PubChem CID130259107
Molecular FormulaC50H28N4S
Molecular Weight716.87 g/mol
Exact Mass716.20
IUPAC Name4-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[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc3c4cc5c(c6ccccc6n5-c5nc(-c6ccc7ccccc7c6)c6c(n5)sc5ccccc56)c5c6ccccc6n(c3c2)c45)cc1
InChIInChI=1S/C50H28N4S/c1-2-12-29(13-3-1)32-24-25-34-38-28-42-44(45-36-17-7-9-19-39(36)53(48(38)45)41(34)27-32)35-16-6-10-20-40(35)54(42)50-51-47(33-23-22-30-14-4-5-15-31(30)26-33)46-37-18-8-11-21-43(37)55-49(46)52-50/h1-28H
InChIKeyBIZUXNSNWJITGR-UHFFFAOYSA-N
XLogP13.58
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130259346
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
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
4-(9-phenylcarbazol-2-yl)-2-(21-phenyl-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(23),19,21-dodecaen-17-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130258960
4-carbazol-9-yl-2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine;2-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaen-9-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 158875591
2-carbazol-9-yl-4-(19-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17(22),18,20-dodecaen-23-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130259365
4-(8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-2-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine
CID 130260074
2-(5,19-diphenyl-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(22),18,20-dodecaen-23-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;4-(5,19-diphenyl-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(22),18,20-dodecaen-23-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(5,19-diphenyl-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(22),18,20-dodecaen-23-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-(5,19-diphenyl-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(22),18,20-dodecaen-23-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-(5,19-diphenyl-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(22),18,20-dodecaen-23-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-(5,19-diphenyl-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(22),18,20-dodecaen-23-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157118454
23-(4-naphthalen-2-ylquinazolin-2-yl)-4,19-diphenyl-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(22),18,20-dodecaene
CID 130259787
2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 170381350
23-(2-naphthalen-2-ylquinazolin-4-yl)-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-dodecaene;5-phenyl-23-[2-(4-phenylphenyl)quinazolin-4-yl]-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-dodecaene;5-phenyl-23-(2-phenylquinazolin-4-yl)-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-dodecaene;5-phenyl-23-(4-phenylquinazolin-2-yl)-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-dodecaene
CID 162106899
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391616

Frequently Asked Questions

What is the IUPAC name of 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[2,3-d]pyrimidine?
The IUPAC name of 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[2,3-d]pyrimidine (CID 130259107) is 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[2,3-d]pyrimidine.
What is the SMILES notation for 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[2,3-d]pyrimidine?
The canonical SMILES for 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[2,3-d]pyrimidine is c1ccc(-c2ccc3c4cc5c(c6ccccc6n5-c5nc(-c6ccc7ccccc7c6)c6c(n5)sc5ccccc56)c5c6ccccc6n(c3c2)c45)cc1.
What is the InChIKey of 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[2,3-d]pyrimidine?
The InChIKey is BIZUXNSNWJITGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N4S/c1-2-12-29(13-3-1)32-24-25-34-38-28-42-44(45-36-17-7-9-19-39(36)53(48(38)45)41(34)27-32)35-16-6-10-20-40(35)54(42)50-51-47(33-23-22-30-14-4-5-15-31(30)26-33)46-37-18-8-11-21-43(37)55-49(46)52-50/h1-28H.
What are the key properties of 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[2,3-d]pyrimidine?
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[2,3-d]pyrimidine has a molecular weight of 716.87 g/mol, XLogP of 13.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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[2,3-d]pyrimidine is sourced from PubChem (CID 130259107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).