5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

C40H22N2OS — CID 154600953

IUPAC5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
SMILESc1ccc2c(-c3nc(-c4ccc5c(c4)oc4ccccc45)nc4c3ccc3sc5ccc6ccccc6c5c34)cccc2c1
InChIInChI=1S/C40H22N2OS/c1-3-11-26-23(8-1)10-7-14-30(26)38-31-19-21-35-37(36-27-12-4-2-9-24(27)17-20-34(36)44-35)39(31)42-40(41-38)25-16-18-29-28-13-5-6-15-32(28)43-33(29)22-25/h1-22H
InChIKeyUISHIKUXJKVUTM-UHFFFAOYSA-N
MW578.70 g/mol
LogP11.54
Rot. Bonds2

About 5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene

5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (PubChem CID 154600953) has the molecular formula C40H22N2OS and a molecular weight of 578.70 g/mol. Its IUPAC name is 5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.

Molecular Properties

Compound Name5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
PubChem CID154600953
Molecular FormulaC40H22N2OS
Molecular Weight578.70 g/mol
Exact Mass578.15
IUPAC Name5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
SMILESc1ccc2c(-c3nc(-c4ccc5c(c4)oc4ccccc45)nc4c3ccc3sc5ccc6ccccc6c5c34)cccc2c1
InChIInChI=1S/C40H22N2OS/c1-3-11-26-23(8-1)10-7-14-30(26)38-31-19-21-35-37(36-27-12-4-2-9-24(27)17-20-34(36)44-35)39(31)42-40(41-38)25-16-18-29-28-13-5-6-15-32(28)43-33(29)22-25/h1-22H
InChIKeyUISHIKUXJKVUTM-UHFFFAOYSA-N
XLogP11.54
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene with MolForge

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Related Compounds

CID 174062390
CID 174062390
2-dibenzofuran-3-yl-4-naphtho[1,2-b][1]benzothiol-7-yl-6-phenyl-1,3,5-triazine
CID 162504545
2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-naphtho[1,2-b][1]benzothiol-7-yl-1,3,5-triazine
CID 162696771
11-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-10-naphtho[2,1-b][1]benzothiol-9-ylbenzo[a]carbazole
CID 142571652
7-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-8-naphtho[2,1-b][1]benzothiol-9-ylbenzo[c]carbazole;propane
CID 142571781
2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 147750654
11-(4-dibenzofuran-3-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-10-naphtho[2,1-b][1]benzothiol-10-ylbenzo[a]carbazole
CID 142572075
2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163800168
7-naphthalen-1-yl-5-(9,9'-spirobi[fluorene]-3-yl)-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3(8),4,6,9,13,15,17,19-decaene
CID 154600808
2-(8-dibenzofuran-3-yldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 169059388
3-(10-naphtho[2,1-b][1]benzothiol-10-ylanthracen-9-yl)dibenzofuran
CID 122425780
18-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177085872

Frequently Asked Questions

What is the IUPAC name of 5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The IUPAC name of 5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene (CID 154600953) is 5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene.
What is the SMILES notation for 5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The canonical SMILES for 5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is c1ccc2c(-c3nc(-c4ccc5c(c4)oc4ccccc45)nc4c3ccc3sc5ccc6ccccc6c5c34)cccc2c1.
What is the InChIKey of 5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
The InChIKey is UISHIKUXJKVUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N2OS/c1-3-11-26-23(8-1)10-7-14-30(26)38-31-19-21-35-37(36-27-12-4-2-9-24(27)17-20-34(36)44-35)39(31)42-40(41-38)25-16-18-29-28-13-5-6-15-32(28)43-33(29)22-25/h1-22H.
What are the key properties of 5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene?
5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene has a molecular weight of 578.70 g/mol, XLogP of 11.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene is sourced from PubChem (CID 154600953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).