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

C135H245N5S6 — CID 90754029

IUPAC6-phenyl-2-N,4-N-bis[3,4,5-tris(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCCCCCCCCCCSc1cc(Nc2nc(Nc3cc(SCCCCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCCCCC)c3)nc(-c3ccccc3)n2)cc(SCCCCCCCCCCCCCCCCCCC)c1SCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C135H245N5S6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-106-114-141-127-120-125(121-128(142-115-107-98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)131(127)145-118-110-101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)136-134-138-133(124-112-104-103-105-113-124)139-135(140-134)137-126-122-129(143-116-108-99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)132(146-119-111-102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)130(123-126)144-117-109-100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h103-105,112-113,120-123H,7-102,106-111,114-119H2,1-6H3,(H2,136,137,138,139,140)
InChIKeyUZPOYMJODBQCNS-UHFFFAOYSA-N
MW2130.88 g/mol
LogP51.49
Rot. Bonds119

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

6-phenyl-2-N,4-N-bis[3,4,5-tris(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 90754029) has the molecular formula C135H245N5S6 and a molecular weight of 2130.88 g/mol. Its IUPAC name is 6-phenyl-2-N,4-N-bis[3,4,5-tris(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-phenyl-2-N,4-N-bis[3,4,5-tris(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID90754029
Molecular FormulaC135H245N5S6
Molecular Weight2130.88 g/mol
Exact Mass2128.76
IUPAC Name6-phenyl-2-N,4-N-bis[3,4,5-tris(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCCCCCCCCCCSc1cc(Nc2nc(Nc3cc(SCCCCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCCCCC)c3)nc(-c3ccccc3)n2)cc(SCCCCCCCCCCCCCCCCCCC)c1SCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C135H245N5S6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-106-114-141-127-120-125(121-128(142-115-107-98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)131(127)145-118-110-101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)136-134-138-133(124-112-104-103-105-113-124)139-135(140-134)137-126-122-129(143-116-108-99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)132(146-119-111-102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)130(123-126)144-117-109-100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h103-105,112-113,120-123H,7-102,106-111,114-119H2,1-6H3,(H2,136,137,138,139,140)
InChIKeyUZPOYMJODBQCNS-UHFFFAOYSA-N
XLogP51.49
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds119
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002130.88
LogP ≤ 551.49
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(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

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(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 91802163
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-trioctoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 91807023
6-phenyl-2-N,4-N-bis[3,4,5-tri(tetradecoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 91581321
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(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-phenyl-2-N,4-N-bis[3,4,5-tris(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 90754029) is 6-phenyl-2-N,4-N-bis[3,4,5-tris(nonadecylsulfanyl)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(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-phenyl-2-N,4-N-bis[3,4,5-tris(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine is CCCCCCCCCCCCCCCCCCCSc1cc(Nc2nc(Nc3cc(SCCCCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCCCCC)c3)nc(-c3ccccc3)n2)cc(SCCCCCCCCCCCCCCCCCCC)c1SCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 6-phenyl-2-N,4-N-bis[3,4,5-tris(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is UZPOYMJODBQCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C135H245N5S6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-106-114-141-127-120-125(121-128(142-115-107-98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)131(127)145-118-110-101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)136-134-138-133(124-112-104-103-105-113-124)139-135(140-134)137-126-122-129(143-116-108-99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)132(146-119-111-102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)130(123-126)144-117-109-100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h103-105,112-113,120-123H,7-102,106-111,114-119H2,1-6H3,(H2,136,137,138,139,140).
What are the key properties of 6-phenyl-2-N,4-N-bis[3,4,5-tris(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine?
6-phenyl-2-N,4-N-bis[3,4,5-tris(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 2130.88 g/mol, XLogP of 51.49, 119 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(nonadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 90754029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).