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

C189H353N5S6 — CID 91596246

IUPAC6-phenyl-2-N,4-N-bis[3,4,5-tris(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCSc1cc(Nc2nc(Nc3cc(SCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c3)nc(-c3ccccc3)n2)cc(SCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c1SCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C189H353N5S6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-103-109-115-121-127-133-139-145-151-160-168-195-181-174-179(175-182(196-169-161-152-146-140-134-128-122-116-110-104-98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)185(181)199-172-164-155-149-143-137-131-125-119-113-107-101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)190-188-192-187(178-166-158-157-159-167-178)193-189(194-188)191-180-176-183(197-170-162-153-147-141-135-129-123-117-111-105-99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)186(200-173-165-156-150-144-138-132-126-120-114-108-102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)184(177-180)198-171-163-154-148-142-136-130-124-118-112-106-100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h157-159,166-167,174-177H,7-156,160-165,168-173H2,1-6H3,(H2,190,191,192,193,194)
InChIKeyCDSPMIRMXVNJPT-UHFFFAOYSA-N
MW2888.34 g/mol
LogP72.55
Rot. Bonds173

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

6-phenyl-2-N,4-N-bis[3,4,5-tris(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 91596246) has the molecular formula C189H353N5S6 and a molecular weight of 2888.34 g/mol. Its IUPAC name is 6-phenyl-2-N,4-N-bis[3,4,5-tris(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-phenyl-2-N,4-N-bis[3,4,5-tris(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID91596246
Molecular FormulaC189H353N5S6
Molecular Weight2888.34 g/mol
Exact Mass2885.61
IUPAC Name6-phenyl-2-N,4-N-bis[3,4,5-tris(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCSc1cc(Nc2nc(Nc3cc(SCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c3)nc(-c3ccccc3)n2)cc(SCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c1SCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C189H353N5S6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-103-109-115-121-127-133-139-145-151-160-168-195-181-174-179(175-182(196-169-161-152-146-140-134-128-122-116-110-104-98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)185(181)199-172-164-155-149-143-137-131-125-119-113-107-101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)190-188-192-187(178-166-158-157-159-167-178)193-189(194-188)191-180-176-183(197-170-162-153-147-141-135-129-123-117-111-105-99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)186(200-173-165-156-150-144-138-132-126-120-114-108-102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)184(177-180)198-171-163-154-148-142-136-130-124-118-112-106-100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h157-159,166-167,174-177H,7-156,160-165,168-173H2,1-6H3,(H2,190,191,192,193,194)
InChIKeyCDSPMIRMXVNJPT-UHFFFAOYSA-N
XLogP72.55
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds173
Heavy Atoms200
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002888.34
LogP ≤ 572.55
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(octacosylsulfanyl)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(hexadecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 91802163
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(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-phenyl-2-N,4-N-bis[3,4,5-tris(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 91596246) is 6-phenyl-2-N,4-N-bis[3,4,5-tris(octacosylsulfanyl)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(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-phenyl-2-N,4-N-bis[3,4,5-tris(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine is CCCCCCCCCCCCCCCCCCCCCCCCCCCCSc1cc(Nc2nc(Nc3cc(SCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c(SCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c3)nc(-c3ccccc3)n2)cc(SCCCCCCCCCCCCCCCCCCCCCCCCCCCC)c1SCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 6-phenyl-2-N,4-N-bis[3,4,5-tris(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is CDSPMIRMXVNJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C189H353N5S6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-103-109-115-121-127-133-139-145-151-160-168-195-181-174-179(175-182(196-169-161-152-146-140-134-128-122-116-110-104-98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)185(181)199-172-164-155-149-143-137-131-125-119-113-107-101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)190-188-192-187(178-166-158-157-159-167-178)193-189(194-188)191-180-176-183(197-170-162-153-147-141-135-129-123-117-111-105-99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)186(200-173-165-156-150-144-138-132-126-120-114-108-102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)184(177-180)198-171-163-154-148-142-136-130-124-118-112-106-100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h157-159,166-167,174-177H,7-156,160-165,168-173H2,1-6H3,(H2,190,191,192,193,194).
What are the key properties of 6-phenyl-2-N,4-N-bis[3,4,5-tris(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine?
6-phenyl-2-N,4-N-bis[3,4,5-tris(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 2888.34 g/mol, XLogP of 72.55, 173 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(octacosylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 91596246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).