2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane

C45H32N3S3- — CID 163723374

IUPAC2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane
SMILESC1=Cc2sc3cc(C4[N-]C(c5ccccc5)NC(c5ccc6sc7cc(-c8cccc9c8sc8ccccc89)ccc7c6c5)N4)ccc3c2CC1
InChIInChI=1S/C45H32N3S3/c1-2-9-26(10-3-1)43-46-44(48-45(47-43)29-18-21-33-31-11-4-6-15-37(31)49-41(33)25-29)28-19-22-39-36(23-28)34-20-17-27(24-40(34)50-39)30-13-8-14-35-32-12-5-7-16-38(32)51-42(30)35/h1-3,5-10,12-25,43-46,48H,4,11H2/q-1
InChIKeyKTMQDRBDBIQMKJ-UHFFFAOYSA-N
MW710.97 g/mol
LogP13.23
Rot. Bonds4

About 2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane

2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane (PubChem CID 163723374) has the molecular formula C45H32N3S3- and a molecular weight of 710.97 g/mol. Its IUPAC name is 2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane.

Molecular Properties

Compound Name2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane
PubChem CID163723374
Molecular FormulaC45H32N3S3-
Molecular Weight710.97 g/mol
Exact Mass710.18
IUPAC Name2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane
SMILESC1=Cc2sc3cc(C4[N-]C(c5ccccc5)NC(c5ccc6sc7cc(-c8cccc9c8sc8ccccc89)ccc7c6c5)N4)ccc3c2CC1
InChIInChI=1S/C45H32N3S3/c1-2-9-26(10-3-1)43-46-44(48-45(47-43)29-18-21-33-31-11-4-6-15-37(31)49-41(33)25-29)28-19-22-39-36(23-28)34-20-17-27(24-40(34)50-39)30-13-8-14-35-32-12-5-7-16-38(32)51-42(30)35/h1-3,5-10,12-25,43-46,48H,4,11H2/q-1
InChIKeyKTMQDRBDBIQMKJ-UHFFFAOYSA-N
XLogP13.23
TPSA38.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.97
LogP ≤ 513.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane with MolForge

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Related Compounds

2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146544028
4-[3-[3-(8,9-dihydrodibenzothiophen-4-yl)phenyl]phenyl]dibenzothiophene
CID 70991547
2-dibenzofuran-1-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146541996
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541785
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine
CID 167044861
[8-(dibenzothiophene-4-carbonyl)dibenzothiophen-2-yl]-(8,9-dihydrodibenzothiophen-4-yl)methanone
CID 91599500
2-[3-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377191
2-dibenzofuran-4-yl-4-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazinane
CID 146542449
2-dibenzofuran-1-yl-4-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazinane
CID 146541752
2-dibenzothiophen-2-yl-4-(9-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydropyrimidine
CID 146544021
2-(8-dibenzofuran-4-yldibenzofuran-2-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazinane
CID 146542068

Frequently Asked Questions

What is the IUPAC name of 2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane?
The IUPAC name of 2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane (CID 163723374) is 2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane.
What is the SMILES notation for 2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane?
The canonical SMILES for 2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane is C1=Cc2sc3cc(C4[N-]C(c5ccccc5)NC(c5ccc6sc7cc(-c8cccc9c8sc8ccccc89)ccc7c6c5)N4)ccc3c2CC1.
What is the InChIKey of 2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane?
The InChIKey is KTMQDRBDBIQMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N3S3/c1-2-9-26(10-3-1)43-46-44(48-45(47-43)29-18-21-33-31-11-4-6-15-37(31)49-41(33)25-29)28-19-22-39-36(23-28)34-20-17-27(24-40(34)50-39)30-13-8-14-35-32-12-5-7-16-38(32)51-42(30)35/h1-3,5-10,12-25,43-46,48H,4,11H2/q-1.
What are the key properties of 2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane?
2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane has a molecular weight of 710.97 g/mol, XLogP of 13.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-dibenzothiophen-4-yldibenzothiophen-2-yl)-4-(8,9-dihydrodibenzothiophen-3-yl)-6-phenyl-1,3-diaza-5-azanidacyclohexane is sourced from PubChem (CID 163723374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).