4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine

C42H22N4O2S — CID 176627128

IUPAC4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc2c(c1)Sc1cccc3c4c5ccccc5n(-c5nc(-c6cccc7c6oc6ccccc67)c6c(n5)oc5ccccc56)c4n-2c13
InChIInChI=1S/C42H22N4O2S/c1-4-17-29-25(12-1)35-27-15-10-22-34-38(27)45(30-18-5-8-21-33(30)49-34)41(35)46(29)42-43-37(36-26-13-3-7-20-32(26)48-40(36)44-42)28-16-9-14-24-23-11-2-6-19-31(23)47-39(24)28/h1-22H
InChIKeyLQBFALFLLLAWPR-UHFFFAOYSA-N
MW646.73 g/mol
LogP11.45
Rot. Bonds2

About 4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine

4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 176627128) has the molecular formula C42H22N4O2S and a molecular weight of 646.73 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine
PubChem CID176627128
Molecular FormulaC42H22N4O2S
Molecular Weight646.73 g/mol
Exact Mass646.15
IUPAC Name4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc2c(c1)Sc1cccc3c4c5ccccc5n(-c5nc(-c6cccc7c6oc6ccccc67)c6c(n5)oc5ccccc56)c4n-2c13
InChIInChI=1S/C42H22N4O2S/c1-4-17-29-25(12-1)35-27-15-10-22-34-38(27)45(30-18-5-8-21-33(30)49-34)41(35)46(29)42-43-37(36-26-13-3-7-20-32(26)48-40(36)44-42)28-16-9-14-24-23-11-2-6-19-31(23)47-39(24)28/h1-22H
InChIKeyLQBFALFLLLAWPR-UHFFFAOYSA-N
XLogP11.45
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.73
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine with MolForge

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Related Compounds

4-(4-naphthalen-1-ylphenyl)-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 176627571
4-dibenzofuran-4-yl-2-(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[2,3-d]pyrimidine
CID 118551328
16-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627562
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-dibenzofuran-4-yl-[1]benzofuro[2,3-d]pyrimidine
CID 129224842
21-(4-dibenzothiophen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627469
24-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9-oxa-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 129297664
21-dibenzofuran-1-yl-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627588
5-[3-(4-dibenzofuran-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
CID 176627824
21-(3-dibenzofuran-2-ylphenyl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627698
18-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-9,24-dioxa-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
CID 146610428
21-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627743
21-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
CID 176627234

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 176627128) is 4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine is c1ccc2c(c1)Sc1cccc3c4c5ccccc5n(-c5nc(-c6cccc7c6oc6ccccc67)c6c(n5)oc5ccccc56)c4n-2c13.
What is the InChIKey of 4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is LQBFALFLLLAWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N4O2S/c1-4-17-29-25(12-1)35-27-15-10-22-34-38(27)45(30-18-5-8-21-33(30)49-34)41(35)46(29)42-43-37(36-26-13-3-7-20-32(26)48-40(36)44-42)28-16-9-14-24-23-11-2-6-19-31(23)47-39(24)28/h1-22H.
What are the key properties of 4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine?
4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 646.73 g/mol, XLogP of 11.45, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-4-yl-2-(8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaen-21-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 176627128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).