2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane

C45H35N3OS2 — CID 146544027

IUPAC2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
SMILESC1=CC2SC3=C(C=CC(C4NC(c5ccccc5)NC(c5cccc6c5oc5ccccc56)N4)C3)C2C=C1c1cccc2c1sc1ccccc12
InChIInChI=1S/C45H35N3OS2/c1-2-10-26(11-3-1)43-46-44(48-45(47-43)35-17-9-15-33-30-12-4-6-18-37(30)49-41(33)35)28-20-22-32-36-24-27(21-23-39(36)50-40(32)25-28)29-14-8-16-34-31-13-5-7-19-38(31)51-42(29)34/h1-24,28,36,39,43-48H,25H2
InChIKeyTUDXNGZVMAHXJS-UHFFFAOYSA-N
MW697.93 g/mol
LogP10.98
Rot. Bonds4

About 2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane

2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane (PubChem CID 146544027) has the molecular formula C45H35N3OS2 and a molecular weight of 697.93 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane.

Molecular Properties

Compound Name2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
PubChem CID146544027
Molecular FormulaC45H35N3OS2
Molecular Weight697.93 g/mol
Exact Mass697.22
IUPAC Name2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
SMILESC1=CC2SC3=C(C=CC(C4NC(c5ccccc5)NC(c5cccc6c5oc5ccccc56)N4)C3)C2C=C1c1cccc2c1sc1ccccc12
InChIInChI=1S/C45H35N3OS2/c1-2-10-26(11-3-1)43-46-44(48-45(47-43)35-17-9-15-33-30-12-4-6-18-37(30)49-41(33)35)28-20-22-32-36-24-27(21-23-39(36)50-40(32)25-28)29-14-8-16-34-31-13-5-7-19-38(31)51-42(29)34/h1-24,28,36,39,43-48H,25H2
InChIKeyTUDXNGZVMAHXJS-UHFFFAOYSA-N
XLogP10.98
TPSA49.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.93
LogP ≤ 510.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane with MolForge

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Related Compounds

2-dibenzofuran-4-yl-4-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazinane
CID 146542425
2-dibenzofuran-1-yl-4-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541780
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541785
2-(8-dibenzofuran-2-yldibenzofuran-4-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146541786
2-(6-dibenzofuran-3-yldibenzofuran-4-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146542356
2-dibenzofuran-4-yl-4-(6-dibenzofuran-4-yldibenzofuran-4-yl)-6-phenyl-1,3,5-triazinane
CID 146541694
2-(7-dibenzofuran-1-yldibenzofuran-4-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane
CID 146542416
2-(8-dibenzofuran-4-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazinane
CID 146541811
2-dibenzofuran-4-yl-4-(7-dibenzofuran-4-yldibenzothiophen-2-yl)-6-phenyl-1,3,5-triazinane
CID 146542449
2-(8-dibenzofuran-4-yldibenzothiophen-4-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazinane
CID 146542433
3-dibenzothiophen-4-yl-9-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazinan-2-yl]phenyl]-4a,9a-dihydrocarbazole
CID 145085132
2-(9-dibenzofuran-4-yldibenzothiophen-3-yl)-4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazinane
CID 146542016

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane?
The IUPAC name of 2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane (CID 146544027) is 2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane.
What is the SMILES notation for 2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane?
The canonical SMILES for 2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane is C1=CC2SC3=C(C=CC(C4NC(c5ccccc5)NC(c5cccc6c5oc5ccccc56)N4)C3)C2C=C1c1cccc2c1sc1ccccc12.
What is the InChIKey of 2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane?
The InChIKey is TUDXNGZVMAHXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N3OS2/c1-2-10-26(11-3-1)43-46-44(48-45(47-43)35-17-9-15-33-30-12-4-6-18-37(30)49-41(33)35)28-20-22-32-36-24-27(21-23-39(36)50-40(32)25-28)29-14-8-16-34-31-13-5-7-19-38(31)51-42(29)34/h1-24,28,36,39,43-48H,25H2.
What are the key properties of 2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane?
2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane has a molecular weight of 697.93 g/mol, XLogP of 10.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-4-yl-4-(8-dibenzothiophen-4-yl-3,4,5a,9a-tetrahydrodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane is sourced from PubChem (CID 146544027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).