4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine

C40H21N3O2S — CID 129224839

IUPAC4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1ccc(-c3nc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)nc4c3oc3ccccc34)cc12
InChIInChI=1S/C40H21N3O2S/c1-5-13-28-24(10-1)35-29(18-20-34-36(35)26-12-4-8-16-33(26)46-34)43(28)40-41-37(39-38(42-40)25-11-3-7-15-31(25)45-39)22-17-19-32-27(21-22)23-9-2-6-14-30(23)44-32/h1-21H
InChIKeyPBCDTNIOXSOYQX-UHFFFAOYSA-N
MW607.69 g/mol
LogP11.41
Rot. Bonds2

About 4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine

4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 129224839) has the molecular formula C40H21N3O2S and a molecular weight of 607.69 g/mol. Its IUPAC name is 4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID129224839
Molecular FormulaC40H21N3O2S
Molecular Weight607.69 g/mol
Exact Mass607.14
IUPAC Name4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1ccc(-c3nc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)nc4c3oc3ccccc34)cc12
InChIInChI=1S/C40H21N3O2S/c1-5-13-28-24(10-1)35-29(18-20-34-36(35)26-12-4-8-16-33(26)46-34)43(28)40-41-37(39-38(42-40)25-11-3-7-15-31(25)45-39)22-17-19-32-27(21-22)23-9-2-6-14-30(23)44-32/h1-21H
InChIKeyPBCDTNIOXSOYQX-UHFFFAOYSA-N
XLogP11.41
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 129224921
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 129224945
4-dibenzofuran-2-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[3,2-d]pyrimidine;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[3,2-d]pyrimidine;4-(9-phenylcarbazol-3-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[3,2-d]pyrimidine
CID 159780969
4-naphtho[2,1-b][1]benzofuran-10-yl-2-(28-phenyl-3,28-diazaheptacyclo[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-tridecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163962402
9-(4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-21-phenyl-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155335364
4-(6-phenylnaphthalen-2-yl)-2-(9-thia-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-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 118544048
2-([1]benzothiolo[3,2-b]carbazol-11-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 129225033
2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-e][1,3]benzothiazole
CID 167453997
4-phenyl-2-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 142289706
4-(11-fluorotriphenylen-2-yl)-2-(15-thia-10,26-diazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-10-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 167271742
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-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163664957
6-carbazol-9-yl-8-phenyl-10,14-dithia-5,7-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene;6-carbazol-9-yl-8-phenyl-10-oxa-14-thia-5,7-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene;6-carbazol-9-yl-8-phenyl-14-oxa-10-thia-5,7-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 157393597

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 129224839) is 4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)oc1ccc(-c3nc(-n4c5ccccc5c5c6c(ccc54)sc4ccccc46)nc4c3oc3ccccc34)cc12.
What is the InChIKey of 4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is PBCDTNIOXSOYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21N3O2S/c1-5-13-28-24(10-1)35-29(18-20-34-36(35)26-12-4-8-16-33(26)46-34)43(28)40-41-37(39-38(42-40)25-11-3-7-15-31(25)45-39)22-17-19-32-27(21-22)23-9-2-6-14-30(23)44-32/h1-21H.
What are the key properties of 4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 607.69 g/mol, XLogP of 11.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-2-yl-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 129224839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).