(1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine

C50H35NS2 — CID 166796346

IUPAC(1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine
SMILESC=C1/C=C\c2ccccc2C/C(c2ccccc2)=C\C(c2cc(-c3cccc4c5c(sc34)C=CCC5)cc(-c3cccc4c3sc3ccccc34)c2)=N\1
InChIInChI=1S/C50H35NS2/c1-32-25-26-34-15-5-6-16-35(34)27-36(33-13-3-2-4-14-33)31-46(51-32)39-29-37(40-19-11-21-44-42-17-7-9-23-47(42)52-49(40)44)28-38(30-39)41-20-12-22-45-43-18-8-10-24-48(43)53-50(41)45/h2-7,9-17,19-26,28-31H,1,8,18,27H2/b26-25-,36-31+,51-46+
InChIKeyAZXBQONWMZJTHZ-ILSFFZBLSA-N
MW713.97 g/mol
LogP14.22
Rot. Bonds4

About (1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine

(1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine (PubChem CID 166796346) has the molecular formula C50H35NS2 and a molecular weight of 713.97 g/mol. Its IUPAC name is (1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine.

Molecular Properties

Compound Name(1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine
PubChem CID166796346
Molecular FormulaC50H35NS2
Molecular Weight713.97 g/mol
Exact Mass713.22
IUPAC Name(1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine
SMILESC=C1/C=C\c2ccccc2C/C(c2ccccc2)=C\C(c2cc(-c3cccc4c5c(sc34)C=CCC5)cc(-c3cccc4c3sc3ccccc34)c2)=N\1
InChIInChI=1S/C50H35NS2/c1-32-25-26-34-15-5-6-16-35(34)27-36(33-13-3-2-4-14-33)31-46(51-32)39-29-37(40-19-11-21-44-42-17-7-9-23-47(42)52-49(40)44)28-38(30-39)41-20-12-22-45-43-18-8-10-24-48(43)53-50(41)45/h2-7,9-17,19-26,28-31H,1,8,18,27H2/b26-25-,36-31+,51-46+
InChIKeyAZXBQONWMZJTHZ-ILSFFZBLSA-N
XLogP14.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.97
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine with MolForge

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Related Compounds

4-[3-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]phenyl]dibenzothiophene
CID 70991547
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
2-(3-dibenzothiophen-2-yl-5-dibenzothiophen-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402536
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-7,10-dihydro-6H-cyclohepta[b][1]benzothiole
CID 123422142
2,4-diphenyl-6-[10-[6-(10-phenylanthracen-9-yl)dibenzothiophen-2-yl]-3,4-dihydroanthracen-9-yl]-1,3,5-triazine
CID 166690149
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
4-[3-[3-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]phenyl]dibenzothiophene
CID 118346451
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 122679618
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[8-(3-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 155329887
2-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952783

Frequently Asked Questions

What is the IUPAC name of (1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine?
The IUPAC name of (1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine (CID 166796346) is (1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine.
What is the SMILES notation for (1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine?
The canonical SMILES for (1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine is C=C1/C=C\c2ccccc2C/C(c2ccccc2)=C\C(c2cc(-c3cccc4c5c(sc34)C=CCC5)cc(-c3cccc4c3sc3ccccc34)c2)=N\1.
What is the InChIKey of (1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine?
The InChIKey is AZXBQONWMZJTHZ-ILSFFZBLSA-N. The full InChI is InChI=1S/C50H35NS2/c1-32-25-26-34-15-5-6-16-35(34)27-36(33-13-3-2-4-14-33)31-46(51-32)39-29-37(40-19-11-21-44-42-17-7-9-23-47(42)52-49(40)44)28-38(30-39)41-20-12-22-45-43-18-8-10-24-48(43)53-50(41)45/h2-7,9-17,19-26,28-31H,1,8,18,27H2/b26-25-,36-31+,51-46+.
What are the key properties of (1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine?
(1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine has a molecular weight of 713.97 g/mol, XLogP of 14.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,6E)-5-[3-dibenzothiophen-4-yl-5-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-3-methylidene-7-phenyl-8H-4-benzazecine is sourced from PubChem (CID 166796346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).