9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

C41H25N3S2 — CID 135219955

IUPAC9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
SMILESC1=Cc2c(sc3ccc(-n4c5ccccc5c5ccc6c(c7cccnc7n6-c6ccc7sc8ccccc8c7c6)c54)cc23)CC1
InChIInChI=1S/C41H25N3S2/c1-4-12-33-26(8-1)29-17-18-34-39(40(29)43(33)24-15-19-37-31(22-24)27-9-2-5-13-35(27)45-37)30-11-7-21-42-41(30)44(34)25-16-20-38-32(23-25)28-10-3-6-14-36(28)46-38/h1-4,6-12,14-23H,5,13H2
InChIKeyQNFIIJABYMKRRN-UHFFFAOYSA-N
MW623.81 g/mol
LogP11.82
Rot. Bonds2

About 9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (PubChem CID 135219955) has the molecular formula C41H25N3S2 and a molecular weight of 623.81 g/mol. Its IUPAC name is 9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

Molecular Properties

Compound Name9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
PubChem CID135219955
Molecular FormulaC41H25N3S2
Molecular Weight623.81 g/mol
Exact Mass623.15
IUPAC Name9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
SMILESC1=Cc2c(sc3ccc(-n4c5ccccc5c5ccc6c(c7cccnc7n6-c6ccc7sc8ccccc8c7c6)c54)cc23)CC1
InChIInChI=1S/C41H25N3S2/c1-4-12-33-26(8-1)29-17-18-34-39(40(29)43(33)24-15-19-37-31(22-24)27-9-2-5-13-35(27)45-37)30-11-7-21-42-41(30)44(34)25-16-20-38-32(23-25)28-10-3-6-14-36(28)46-38/h1-4,6-12,14-23H,5,13H2
InChIKeyQNFIIJABYMKRRN-UHFFFAOYSA-N
XLogP11.82
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.81
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene with MolForge

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Related Compounds

9-(8-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)pyrido[2,3-b]indole
CID 132568147
5-dibenzothiophen-2-yl-12-dibenzothiophen-3-ylindolo[3,2-c]carbazole
CID 170393793
5-phenyl-12-[8-(5-phenylindolo[3,2-c]carbazol-12-yl)dibenzothiophen-2-yl]indolo[3,2-c]carbazole
CID 170394006
7-(6,7-dihydrodibenzothiophen-2-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 163755377
6-phenyl-5-(8-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)indolo[2,3-b]indole
CID 146631702
12-dibenzothiophen-2-yl-5-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598840
2-[11,17-di(dibenzothiophen-2-yl)-24-(6,7-dihydrodibenzothiophen-2-yl)-4-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaenyl]dibenzothiophene
CID 89132816
9-[3-(3-carbazol-9-ylphenyl)phenyl]-20-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 139575247
9-[8-(1,2-dihydrocarbazol-9-yl)dibenzothiophen-2-yl]carbazole
CID 118698975
12-dibenzothiophen-2-yl-5-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 171414705
9-dibenzothiophen-2-yl-4-(1,2-dihydrocarbazol-9-yl)carbazole
CID 137468008
5-(3-dibenzothiophen-2-ylphenyl)-12-phenylindolo[3,2-c]carbazole
CID 118504656

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The IUPAC name of 9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (CID 135219955) is 9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.
What is the SMILES notation for 9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The canonical SMILES for 9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is C1=Cc2c(sc3ccc(-n4c5ccccc5c5ccc6c(c7cccnc7n6-c6ccc7sc8ccccc8c7c6)c54)cc23)CC1.
What is the InChIKey of 9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
The InChIKey is QNFIIJABYMKRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S2/c1-4-12-33-26(8-1)29-17-18-34-39(40(29)43(33)24-15-19-37-31(22-24)27-9-2-5-13-35(27)45-37)30-11-7-21-42-41(30)44(34)25-16-20-38-32(23-25)28-10-3-6-14-36(28)46-38/h1-4,6-12,14-23H,5,13H2.
What are the key properties of 9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?
9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene has a molecular weight of 623.81 g/mol, XLogP of 11.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dibenzothiophen-2-yl-20-(6,7-dihydrodibenzothiophen-2-yl)-7,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is sourced from PubChem (CID 135219955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).