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4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene

C39H25NS3 — CID 134175581

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene
SMILESCC1(C)c2cc3c(cc2-c2c1ccc1c4ccccc4n(-c4cccc5c4sc4ccccc45)c21)Sc1ccccc1S3
InChIInChI=1S/C39H25NS3/c1-39(2)27-19-18-24-22-10-3-5-13-29(22)40(30-14-9-12-25-23-11-4-6-15-31(23)43-38(25)30)37(24)36(27)26-20-34-35(21-28(26)39)42-33-17-8-7-16-32(33)41-34/h3-21H,1-2H3
InChIKeyYKVHUQFJLSJNGR-UHFFFAOYSA-N
MW603.84 g/mol
LogP12.07
Rot. Bonds1

About 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene

4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene (PubChem CID 134175581) has the molecular formula C39H25NS3 and a molecular weight of 603.84 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene
PubChem CID134175581
Molecular FormulaC39H25NS3
Molecular Weight603.84 g/mol
Exact Mass603.11
IUPAC Name4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene
SMILESCC1(C)c2cc3c(cc2-c2c1ccc1c4ccccc4n(-c4cccc5c4sc4ccccc45)c21)Sc1ccccc1S3
InChIInChI=1S/C39H25NS3/c1-39(2)27-19-18-24-22-10-3-5-13-29(22)40(30-14-9-12-25-23-11-4-6-15-31(23)43-38(25)30)37(24)36(27)26-20-34-35(21-28(26)39)42-33-17-8-7-16-32(33)41-34/h3-21H,1-2H3
InChIKeyYKVHUQFJLSJNGR-UHFFFAOYSA-N
XLogP12.07
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.84
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene?
The IUPAC name of 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene (CID 134175581) is 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene.
What is the SMILES notation for 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene?
The canonical SMILES for 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene is CC1(C)c2cc3c(cc2-c2c1ccc1c4ccccc4n(-c4cccc5c4sc4ccccc45)c21)Sc1ccccc1S3.
What is the InChIKey of 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene?
The InChIKey is YKVHUQFJLSJNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25NS3/c1-39(2)27-19-18-24-22-10-3-5-13-29(22)40(30-14-9-12-25-23-11-4-6-15-31(23)43-38(25)30)37(24)36(27)26-20-34-35(21-28(26)39)42-33-17-8-7-16-32(33)41-34/h3-21H,1-2H3.
What are the key properties of 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene?
4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene has a molecular weight of 603.84 g/mol, XLogP of 12.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-15,15-dimethyl-19,26-dithia-4-azaheptacyclo[14.12.0.02,14.03,11.05,10.018,27.020,25]octacosa-1(28),2(14),3(11),5,7,9,12,16,18(27),20,22,24-dodecaene is sourced from PubChem (CID 134175581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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