4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine

C56H30N4OS — CID 163641162

IUPAC4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc2cc(-n3c4cccc5c6ccccc6c6cccc7c6c6c(c54)c3ccc6n7-c3nc(-c4cccc5oc6ccccc6c45)c4c(n3)sc3ccccc34)ccc2c1
InChIInChI=1S/C56H30N4OS/c1-2-13-32-30-33(27-26-31(32)12-1)59-41-21-9-18-36-34-14-3-4-15-35(34)37-19-10-22-42-50(37)53-44(29-28-43(59)52(53)49(36)41)60(42)56-57-54(51-39-17-6-8-25-47(39)62-55(51)58-56)40-20-11-24-46-48(40)38-16-5-7-23-45(38)61-46/h1-30H/b36-34-,37-35-
InChIKeyIEJAGKVOLBIVOC-IRBDSUPESA-N
MW806.95 g/mol
LogP15.50
Rot. Bonds3

About 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine

4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 163641162) has the molecular formula C56H30N4OS and a molecular weight of 806.95 g/mol. Its IUPAC name is 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID163641162
Molecular FormulaC56H30N4OS
Molecular Weight806.95 g/mol
Exact Mass806.21
IUPAC Name4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc2cc(-n3c4cccc5c6ccccc6c6cccc7c6c6c(c54)c3ccc6n7-c3nc(-c4cccc5oc6ccccc6c45)c4c(n3)sc3ccccc34)ccc2c1
InChIInChI=1S/C56H30N4OS/c1-2-13-32-30-33(27-26-31(32)12-1)59-41-21-9-18-36-34-14-3-4-15-35(34)37-19-10-22-42-50(37)53-44(29-28-43(59)52(53)49(36)41)60(42)56-57-54(51-39-17-6-8-25-47(39)62-55(51)58-56)40-20-11-24-46-48(40)38-16-5-7-23-45(38)61-46/h1-30H/b36-34-,37-35-
InChIKeyIEJAGKVOLBIVOC-IRBDSUPESA-N
XLogP15.50
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.95
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

2-[8-(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)dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 146491398
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
23-(3-dibenzofuran-1-ylphenyl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-(3-dibenzothiophen-1-ylphenyl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 160876282
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-[3-phenyl-5-[4-[13-[4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaen-25-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 166821433
3-benzo[c]carbazol-7-yl-5-[6-(3-dibenzofuran-1-ylquinoxalin-2-yl)naphthalen-2-yl]benzo[b]carbazole;3-benzo[c]carbazol-7-yl-5-[7-(3-dibenzothiophen-1-ylquinoxalin-2-yl)naphthalen-2-yl]benzo[b]carbazole
CID 160724144
15-(3-dibenzofuran-1-ylphenyl)-20-phenyl-10-thia-15,20-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,25.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene;15-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenyl-10-thia-15,20-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,25.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene;20-phenyl-15-[3-(3-phenylphenyl)phenyl]-10-thia-15,20-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,25.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene
CID 163504186
2-(13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-dibenzofuran-4-yl-6-[13-(4-dibenzofuran-4-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaen-26-yl]-[1]benzofuro[2,3-d]pyrimidine
CID 166821324
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 162472722
28-(4-dibenzothiophen-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 163658479
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 162473135
23-dibenzofuran-3-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-(3-dibenzofuran-1-ylphenyl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-(4-dibenzothiophen-4-ylphenyl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 158412327
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-naphthalen-1-yl-[1]benzofuro[2,3-d]pyrimidine
CID 162472983

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine (CID 163641162) is 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine is c1ccc2cc(-n3c4cccc5c6ccccc6c6cccc7c6c6c(c54)c3ccc6n7-c3nc(-c4cccc5oc6ccccc6c45)c4c(n3)sc3ccccc34)ccc2c1.
What is the InChIKey of 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is IEJAGKVOLBIVOC-IRBDSUPESA-N. The full InChI is InChI=1S/C56H30N4OS/c1-2-13-32-30-33(27-26-31(32)12-1)59-41-21-9-18-36-34-14-3-4-15-35(34)37-19-10-22-42-50(37)53-44(29-28-43(59)52(53)49(36)41)60(42)56-57-54(51-39-17-6-8-25-47(39)62-55(51)58-56)40-20-11-24-46-48(40)38-16-5-7-23-45(38)61-46/h1-30H/b36-34-,37-35-.
What are the key properties of 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine?
4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 806.95 g/mol, XLogP of 15.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-1-yl-2-(26-naphthalen-2-yl-25,26-diazaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaen-25-yl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 163641162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).