6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine

C117H209N5S6 — CID 91802163

IUPAC6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCCCCCCCSc1cc(Nc2nc(Nc3cc(SCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCC)c3)nc(-c3ccccc3)n2)cc(SCCCCCCCCCCCCCCCC)c1SCCCCCCCCCCCCCCCC
InChIInChI=1S/C117H209N5S6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-88-96-123-109-102-107(103-110(124-97-89-80-74-68-62-56-50-44-38-32-26-20-14-8-2)113(109)127-100-92-83-77-71-65-59-53-47-41-35-29-23-17-11-5)118-116-120-115(106-94-86-85-87-95-106)121-117(122-116)119-108-104-111(125-98-90-81-75-69-63-57-51-45-39-33-27-21-15-9-3)114(128-101-93-84-78-72-66-60-54-48-42-36-30-24-18-12-6)112(105-108)126-99-91-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h85-87,94-95,102-105H,7-84,88-93,96-101H2,1-6H3,(H2,118,119,120,121,122)
InChIKeyBWISQCJJCYPAAX-UHFFFAOYSA-N
MW1878.40 g/mol
LogP44.47
Rot. Bonds101

About 6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine

6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 91802163) has the molecular formula C117H209N5S6 and a molecular weight of 1878.40 g/mol. Its IUPAC name is 6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID91802163
Molecular FormulaC117H209N5S6
Molecular Weight1878.40 g/mol
Exact Mass1876.48
IUPAC Name6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCCCCCCCSc1cc(Nc2nc(Nc3cc(SCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCC)c3)nc(-c3ccccc3)n2)cc(SCCCCCCCCCCCCCCCC)c1SCCCCCCCCCCCCCCCC
InChIInChI=1S/C117H209N5S6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-88-96-123-109-102-107(103-110(124-97-89-80-74-68-62-56-50-44-38-32-26-20-14-8-2)113(109)127-100-92-83-77-71-65-59-53-47-41-35-29-23-17-11-5)118-116-120-115(106-94-86-85-87-95-106)121-117(122-116)119-108-104-111(125-98-90-81-75-69-63-57-51-45-39-33-27-21-15-9-3)114(128-101-93-84-78-72-66-60-54-48-42-36-30-24-18-12-6)112(105-108)126-99-91-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h85-87,94-95,102-105H,7-84,88-93,96-101H2,1-6H3,(H2,118,119,120,121,122)
InChIKeyBWISQCJJCYPAAX-UHFFFAOYSA-N
XLogP44.47
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds101
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001878.40
LogP ≤ 544.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

6-phenyl-2-N,4-N-bis[3,4,5-tris(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 91596246
6-phenyl-2-N,4-N-bis[3,4,5-tris(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 90754029
6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 91803544
6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 91581321
6-phenyl-2-N,4-N-bis(3,4,5-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 91807023
2-N,4-N-bis[3-(butylamino)phenyl]-6-phenyl-1,3,5-triazine-2,4-diamine
CID 21331405
6-(4-methylphenyl)-2-N,4-N-bis(3,4,5-triheptylphenyl)-1,3,5-triazine-2,4-diamine
CID 91351410
1,2,3-tris(octylsulfanyl)-5-propylbenzene
CID 90985157
5-methyl-1,2,3-tris(tetradecylsulfanyl)benzene
CID 91804113
4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene
CID 177396611
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
1,2,3-tris(pentylsulfanyl)-5-propylbenzene
CID 91807771

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 91802163) is 6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine is CCCCCCCCCCCCCCCCSc1cc(Nc2nc(Nc3cc(SCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCC)c3)nc(-c3ccccc3)n2)cc(SCCCCCCCCCCCCCCCC)c1SCCCCCCCCCCCCCCCC.
What is the InChIKey of 6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is BWISQCJJCYPAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H209N5S6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-88-96-123-109-102-107(103-110(124-97-89-80-74-68-62-56-50-44-38-32-26-20-14-8-2)113(109)127-100-92-83-77-71-65-59-53-47-41-35-29-23-17-11-5)118-116-120-115(106-94-86-85-87-95-106)121-117(122-116)119-108-104-111(125-98-90-81-75-69-63-57-51-45-39-33-27-21-15-9-3)114(128-101-93-84-78-72-66-60-54-48-42-36-30-24-18-12-6)112(105-108)126-99-91-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h85-87,94-95,102-105H,7-84,88-93,96-101H2,1-6H3,(H2,118,119,120,121,122).
What are the key properties of 6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine?
6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 1878.40 g/mol, XLogP of 44.47, 101 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-N,4-N-bis[3,4,5-tris(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 91802163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).