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

C28H26Cl6N6S2 — CID 138563408

IUPAC6-[[4,5-dichloro-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESClc1ccc(CN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(Cc4ccc(Cl)c(Cl)c4)CN3)NC2)cc1Cl
InChIInChI=1S/C28H26Cl6N6S2/c29-21-3-1-17(5-23(21)31)9-39-13-35-27(36-14-39)41-11-19-7-25(33)26(34)8-20(19)12-42-28-37-15-40(16-38-28)10-18-2-4-22(30)24(32)6-18/h1-8H,9-16H2,(H,35,36)(H,37,38)
InChIKeyRKFCPKNNAQKSDD-UHFFFAOYSA-N
MW723.41 g/mol
LogP8.83
Rot. Bonds8

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

6-[[4,5-dichloro-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine (PubChem CID 138563408) has the molecular formula C28H26Cl6N6S2 and a molecular weight of 723.41 g/mol. Its IUPAC name is 6-[[4,5-dichloro-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine.

Molecular Properties

Compound Name6-[[4,5-dichloro-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
PubChem CID138563408
Molecular FormulaC28H26Cl6N6S2
Molecular Weight723.41 g/mol
Exact Mass719.98
IUPAC Name6-[[4,5-dichloro-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine
SMILESClc1ccc(CN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(Cc4ccc(Cl)c(Cl)c4)CN3)NC2)cc1Cl
InChIInChI=1S/C28H26Cl6N6S2/c29-21-3-1-17(5-23(21)31)9-39-13-35-27(36-14-39)41-11-19-7-25(33)26(34)8-20(19)12-42-28-37-15-40(16-38-28)10-18-2-4-22(30)24(32)6-18/h1-8H,9-16H2,(H,35,36)(H,37,38)
InChIKeyRKFCPKNNAQKSDD-UHFFFAOYSA-N
XLogP8.83
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.41
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4,5-dichloro-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The IUPAC name of 6-[[4,5-dichloro-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine (CID 138563408) is 6-[[4,5-dichloro-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine.
What is the SMILES notation for 6-[[4,5-dichloro-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The canonical SMILES for 6-[[4,5-dichloro-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine is Clc1ccc(CN2CN=C(SCc3cc(Cl)c(Cl)cc3CSC3=NCN(Cc4ccc(Cl)c(Cl)c4)CN3)NC2)cc1Cl.
What is the InChIKey of 6-[[4,5-dichloro-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
The InChIKey is RKFCPKNNAQKSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl6N6S2/c29-21-3-1-17(5-23(21)31)9-39-13-35-27(36-14-39)41-11-19-7-25(33)26(34)8-20(19)12-42-28-37-15-40(16-38-28)10-18-2-4-22(30)24(32)6-18/h1-8H,9-16H2,(H,35,36)(H,37,38).
What are the key properties of 6-[[4,5-dichloro-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine?
6-[[4,5-dichloro-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine has a molecular weight of 723.41 g/mol, XLogP of 8.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4,5-dichloro-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazin-6-yl]sulfanylmethyl]phenyl]methylsulfanyl]-3-[(3,4-dichlorophenyl)methyl]-2,4-dihydro-1H-1,3,5-triazine is sourced from PubChem (CID 138563408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).