3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane

C43H33NS — CID 145347717

IUPAC3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane
SMILESCC.Cc1ccc2c3cc4ccc5cccc6ccc(c4c56)c3n(-c3ccc(-c4cccc5c6c(sc45)C=CCC6)cc3)c2c1
InChIInChI=1S/C41H27NS.C2H6/c1-24-12-20-31-35-23-28-14-13-26-6-4-7-27-17-21-34(39(28)38(26)27)40(35)42(36(31)22-24)29-18-15-25(16-19-29)30-9-5-10-33-32-8-2-3-11-37(32)43-41(30)33;1-2/h3-7,9-23H,2,8H2,1H3;1-2H3
InChIKeyAHGBFFPLEVVRDP-UHFFFAOYSA-N
MW595.81 g/mol
LogP12.86
Rot. Bonds2

About 3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane

3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane (PubChem CID 145347717) has the molecular formula C43H33NS and a molecular weight of 595.81 g/mol. Its IUPAC name is 3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane.

Molecular Properties

Compound Name3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane
PubChem CID145347717
Molecular FormulaC43H33NS
Molecular Weight595.81 g/mol
Exact Mass595.23
IUPAC Name3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane
SMILESCC.Cc1ccc2c3cc4ccc5cccc6ccc(c4c56)c3n(-c3ccc(-c4cccc5c6c(sc45)C=CCC6)cc3)c2c1
InChIInChI=1S/C41H27NS.C2H6/c1-24-12-20-31-35-23-28-14-13-26-6-4-7-27-17-21-34(39(28)38(26)27)40(35)42(36(31)22-24)29-18-15-25(16-19-29)30-9-5-10-33-32-8-2-3-11-37(32)43-41(30)33;1-2/h3-7,9-23H,2,8H2,1H3;1-2H3
InChIKeyAHGBFFPLEVVRDP-UHFFFAOYSA-N
XLogP12.86
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane with MolForge

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Related Compounds

6-(6-fluoranthen-2-ylnaphthalen-2-yl)-1,2-dihydrodibenzothiophene
CID 166954900
bis(buta-1,3-diene);11-(4-dibenzofuran-4-ylphenyl)-4,5,8-trimethylnaphtho[2,1-a]carbazole;3-(4-dibenzothiophen-4-ylphenyl)-7-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane
CID 145347735
21-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-9-thia-21-azaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),2(10),3,5,7,11,13,15,18,20(28),22,24,26-tridecaene
CID 142289844
21-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142569556
1-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-N-[2,7-dimethyl-10-(methylideneamino)phenanthren-9-yl]ethanimine
CID 88905771
18-[4-(2-naphthalen-1-yl-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 130222549
buta-1,3-diene;8-dibenzothiophen-4-yl-3-phenyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaene;ethane
CID 145347641
4-[3-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]phenyl]dibenzothiophene
CID 70991547
7-bromo-12-(3-naphthalen-1-yl-5-phenylphenyl)-1,2-dihydro-[1]benzothiolo[3,2-a]carbazole
CID 145148636
N-[3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-2-methyl-6-[4-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]methanimine;ethane;9-(4-ethylphenyl)-1,2-dihydrocarbazole
CID 144624109
5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-8,9-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 137483276
N-(8,9-dihydrodibenzothiophen-3-yl)-11-phenyl-N-(3-phenylphenyl)benzo[a]carbazol-2-amine
CID 175613411

Frequently Asked Questions

What is the IUPAC name of 3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane?
The IUPAC name of 3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane (CID 145347717) is 3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane.
What is the SMILES notation for 3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane?
The canonical SMILES for 3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane is CC.Cc1ccc2c3cc4ccc5cccc6ccc(c4c56)c3n(-c3ccc(-c4cccc5c6c(sc45)C=CCC6)cc3)c2c1.
What is the InChIKey of 3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane?
The InChIKey is AHGBFFPLEVVRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27NS.C2H6/c1-24-12-20-31-35-23-28-14-13-26-6-4-7-27-17-21-34(39(28)38(26)27)40(35)42(36(31)22-24)29-18-15-25(16-19-29)30-9-5-10-33-32-8-2-3-11-37(32)43-41(30)33;1-2/h3-7,9-23H,2,8H2,1H3;1-2H3.
What are the key properties of 3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane?
3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane has a molecular weight of 595.81 g/mol, XLogP of 12.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-6-methyl-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene;ethane is sourced from PubChem (CID 145347717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).