2-N-[2-[[2-[(4-amino-6-naphthalen-2-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine-2,4-diamine

C38H28N10S2 — CID 147047411

IUPAC2-N-[2-[[2-[(4-amino-6-naphthalen-2-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3ccc4ccccc4c3)n2)nc(-c2ccc3ccccc3c2)n1
InChIInChI=1S/C38H28N10S2/c39-35-43-33(27-19-17-23-9-1-3-11-25(23)21-27)45-37(47-35)41-29-13-5-7-15-31(29)49-50-32-16-8-6-14-30(32)42-38-46-34(44-36(40)48-38)28-20-18-24-10-2-4-12-26(24)22-28/h1-22H,(H3,39,41,43,45,47)(H3,40,42,44,46,48)
InChIKeyBAQQEPGQTCUDRM-UHFFFAOYSA-N
MW688.85 g/mol
LogP9.15
Rot. Bonds9

About 2-N-[2-[[2-[(4-amino-6-naphthalen-2-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine-2,4-diamine

2-N-[2-[[2-[(4-amino-6-naphthalen-2-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine-2,4-diamine (PubChem CID 147047411) has the molecular formula C38H28N10S2 and a molecular weight of 688.85 g/mol. Its IUPAC name is 2-N-[2-[[2-[(4-amino-6-naphthalen-2-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-[[2-[(4-amino-6-naphthalen-2-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine-2,4-diamine
PubChem CID147047411
Molecular FormulaC38H28N10S2
Molecular Weight688.85 g/mol
Exact Mass688.19
IUPAC Name2-N-[2-[[2-[(4-amino-6-naphthalen-2-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3ccc4ccccc4c3)n2)nc(-c2ccc3ccccc3c2)n1
InChIInChI=1S/C38H28N10S2/c39-35-43-33(27-19-17-23-9-1-3-11-25(23)21-27)45-37(47-35)41-29-13-5-7-15-31(29)49-50-32-16-8-6-14-30(32)42-38-46-34(44-36(40)48-38)28-20-18-24-10-2-4-12-26(24)22-28/h1-22H,(H3,39,41,43,45,47)(H3,40,42,44,46,48)
InChIKeyBAQQEPGQTCUDRM-UHFFFAOYSA-N
XLogP9.15
TPSA153.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.85
LogP ≤ 59.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 2-N-[2-[[2-[(4-amino-6-naphthalen-2-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[[2-[(4-amino-6-naphthalen-2-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[2-[[2-[(4-amino-6-naphthalen-2-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine-2,4-diamine (CID 147047411) is 2-N-[2-[[2-[(4-amino-6-naphthalen-2-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[2-[[2-[(4-amino-6-naphthalen-2-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[2-[[2-[(4-amino-6-naphthalen-2-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine-2,4-diamine is Nc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3ccc4ccccc4c3)n2)nc(-c2ccc3ccccc3c2)n1.
What is the InChIKey of 2-N-[2-[[2-[(4-amino-6-naphthalen-2-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is BAQQEPGQTCUDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N10S2/c39-35-43-33(27-19-17-23-9-1-3-11-25(23)21-27)45-37(47-35)41-29-13-5-7-15-31(29)49-50-32-16-8-6-14-30(32)42-38-46-34(44-36(40)48-38)28-20-18-24-10-2-4-12-26(24)22-28/h1-22H,(H3,39,41,43,45,47)(H3,40,42,44,46,48).
What are the key properties of 2-N-[2-[[2-[(4-amino-6-naphthalen-2-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine-2,4-diamine?
2-N-[2-[[2-[(4-amino-6-naphthalen-2-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 688.85 g/mol, XLogP of 9.15, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[[2-[(4-amino-6-naphthalen-2-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-naphthalen-2-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 147047411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).