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

C44H24N4S — CID 130260074

IUPAC4-(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
SMILESc1ccc2cc(-c3nc(-n4c5ccccc5c5c6c7ccccc7n7c8ccccc8c(cc54)c67)c4c(n3)sc3ccccc34)ccc2c1
InChIInChI=1S/C44H24N4S/c1-2-12-26-23-27(22-21-25(26)11-1)42-45-43(40-31-16-6-10-20-37(31)49-44(40)46-42)48-35-19-9-4-14-29(35)38-36(48)24-32-28-13-3-7-17-33(28)47-34-18-8-5-15-30(34)39(38)41(32)47/h1-24H
InChIKeyLFCOBJJFDSUILS-UHFFFAOYSA-N
MW640.77 g/mol
LogP11.91
Rot. Bonds2

About 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

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 (PubChem CID 130260074) has the molecular formula C44H24N4S and a molecular weight of 640.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID130260074
Molecular FormulaC44H24N4S
Molecular Weight640.77 g/mol
Exact Mass640.17
IUPAC Name4-(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
SMILESc1ccc2cc(-c3nc(-n4c5ccccc5c5c6c7ccccc7n7c8ccccc8c(cc54)c67)c4c(n3)sc3ccccc34)ccc2c1
InChIInChI=1S/C44H24N4S/c1-2-12-26-23-27(22-21-25(26)11-1)42-45-43(40-31-16-6-10-20-37(31)49-44(40)46-42)48-35-19-9-4-14-29(35)38-36(48)24-32-28-13-3-7-17-33(28)47-34-18-8-5-15-30(34)39(38)41(32)47/h1-24H
InChIKeyLFCOBJJFDSUILS-UHFFFAOYSA-N
XLogP11.91
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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]benzofuro[2,3-d]pyrimidine;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;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-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidine
CID 160601783
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-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 161201220
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
8-[13-(2-carbazol-9-yl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24(29),25,27-tetradecaen-26-yl]-4-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 130266003
27-(2-naphthalen-2-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaene
CID 130258727
4,19-diphenyl-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(22),18,20-dodecaene;4,19-diphenyl-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(22),18,20-dodecaene;23-(2-naphthalen-2-ylquinazolin-4-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 159502057
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-(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
13-(2-carbazol-9-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene;13-(2-naphthalen-1-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene;13-(2-naphthalen-2-ylquinazolin-4-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 162208816
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2cc(-c3nc(-n4c5ccccc5c5c6c7ccccc7n7c8ccccc8c(cc54)c67)c4c(n3)sc3ccccc34)ccc2c1.
What is the InChIKey of 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?
The InChIKey is LFCOBJJFDSUILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4S/c1-2-12-26-23-27(22-21-25(26)11-1)42-45-43(40-31-16-6-10-20-37(31)49-44(40)46-42)48-35-19-9-4-14-29(35)38-36(48)24-32-28-13-3-7-17-33(28)47-34-18-8-5-15-30(34)39(38)41(32)47/h1-24H.
What are the key properties of 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?
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 has a molecular weight of 640.77 g/mol, XLogP of 11.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130260074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).