3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

C30H34Br2N6S2 — CID 138560726

IUPAC3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESBrc1ccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4ccc(Br)cc4)CN3)NC2)cc1
InChIInChI=1S/C30H34Br2N6S2/c31-27-9-5-23(6-10-27)13-15-37-19-33-29(34-20-37)39-17-25-3-1-2-4-26(25)18-40-30-35-21-38(22-36-30)16-14-24-7-11-28(32)12-8-24/h1-12H,13-22H2,(H,33,34)(H,35,36)
InChIKeyMCRIXKKEEFHIAV-UHFFFAOYSA-N
MW702.59 g/mol
LogP6.52
Rot. Bonds10

About 3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine

3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 138560726) has the molecular formula C30H34Br2N6S2 and a molecular weight of 702.59 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID138560726
Molecular FormulaC30H34Br2N6S2
Molecular Weight702.59 g/mol
Exact Mass700.07
IUPAC Name3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESBrc1ccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4ccc(Br)cc4)CN3)NC2)cc1
InChIInChI=1S/C30H34Br2N6S2/c31-27-9-5-23(6-10-27)13-15-37-19-33-29(34-20-37)39-17-25-3-1-2-4-26(25)18-40-30-35-21-38(22-36-30)16-14-24-7-11-28(32)12-8-24/h1-12H,13-22H2,(H,33,34)(H,35,36)
InChIKeyMCRIXKKEEFHIAV-UHFFFAOYSA-N
XLogP6.52
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.59
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine (CID 138560726) is 3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is Brc1ccc(CCN2CN=C(SCc3ccccc3CSC3=NCN(CCc4ccc(Br)cc4)CN3)NC2)cc1.
What is the InChIKey of 3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is MCRIXKKEEFHIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Br2N6S2/c31-27-9-5-23(6-10-27)13-15-37-19-33-29(34-20-37)39-17-25-3-1-2-4-26(25)18-40-30-35-21-38(22-36-30)16-14-24-7-11-28(32)12-8-24/h1-12H,13-22H2,(H,33,34)(H,35,36).
What are the key properties of 3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine?
3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 702.59 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)ethyl]-6-[[2-[[3-[2-(4-bromophenyl)ethyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 138560726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).