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

C40H22N4OS — CID 122594965

IUPAC4-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1cc(-n3c4ccccc4c4c5c6ccccc6n(-c6ncnc7c6sc6ccccc67)c5ccc43)ccc12
InChIInChI=1S/C40H22N4OS/c1-5-13-29-26(10-1)36-31(43(29)23-17-18-25-24-9-3-7-15-33(24)45-34(25)21-23)19-20-32-37(36)27-11-2-6-14-30(27)44(32)40-39-38(41-22-42-40)28-12-4-8-16-35(28)46-39/h1-22H
InChIKeyBMORPJIKIPANTE-UHFFFAOYSA-N
MW606.71 g/mol
LogP10.94
Rot. Bonds2

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

4-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 122594965) has the molecular formula C40H22N4OS and a molecular weight of 606.71 g/mol. Its IUPAC name is 4-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID122594965
Molecular FormulaC40H22N4OS
Molecular Weight606.71 g/mol
Exact Mass606.15
IUPAC Name4-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1cc(-n3c4ccccc4c4c5c6ccccc6n(-c6ncnc7c6sc6ccccc67)c5ccc43)ccc12
InChIInChI=1S/C40H22N4OS/c1-5-13-29-26(10-1)36-31(43(29)23-17-18-25-24-9-3-7-15-33(24)45-34(25)21-23)19-20-32-37(36)27-11-2-6-14-30(27)44(32)40-39-38(41-22-42-40)28-12-4-8-16-35(28)46-39/h1-22H
InChIKeyBMORPJIKIPANTE-UHFFFAOYSA-N
XLogP10.94
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 122594965) is 4-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)oc1cc(-n3c4ccccc4c4c5c6ccccc6n(-c6ncnc7c6sc6ccccc67)c5ccc43)ccc12.
What is the InChIKey of 4-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BMORPJIKIPANTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4OS/c1-5-13-29-26(10-1)36-31(43(29)23-17-18-25-24-9-3-7-15-33(24)45-34(25)21-23)19-20-32-37(36)27-11-2-6-14-30(27)44(32)40-39-38(41-22-42-40)28-12-4-8-16-35(28)46-39/h1-22H.
What are the key properties of 4-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 606.71 g/mol, XLogP of 10.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(14-dibenzofuran-3-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 122594965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).