10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine

C135H85N13S4 — CID 129302267

IUPAC10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine
SMILESc1ccc(-c2cc(-c3cc(-c4cc(N5c6ccccc6Sc6ccccc65)cc(N5c6ccccc6Sc6ccccc65)c4)cc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccc(-c7cc(-c8cc(-c9cc(N%10c%11ccccc%11Sc%11ccccc%11%10)cc(N%10c%11ccccc%11Sc%11ccccc%11%10)c9)cc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8)nc(-c8ccccc8)n7)cc6)c5)n4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C135H85N13S4/c1-7-36-87(37-8-1)108-83-111(139-134(138-108)102-73-96(71-100(75-102)112-84-109(88-38-9-2-10-39-88)136-130(140-112)90-40-11-3-12-41-90)98-77-104(145-114-50-19-27-58-122(114)149-123-59-28-20-51-115(123)145)81-105(78-98)146-116-52-21-29-60-124(116)150-125-61-30-22-53-117(125)146)95-49-35-48-94(70-95)86-66-68-89(69-67-86)110-85-113(141-131(137-110)91-42-13-4-14-43-91)101-72-97(74-103(76-101)135-143-132(92-44-15-5-16-45-92)142-133(144-135)93-46-17-6-18-47-93)99-79-106(147-118-54-23-31-62-126(118)151-127-63-32-24-55-119(127)147)82-107(80-99)148-120-56-25-33-64-128(120)152-129-65-34-26-57-121(129)148/h1-85H
InChIKeyQZMSSSDYQVOSLE-UHFFFAOYSA-N
MW2017.52 g/mol
LogP36.98
Rot. Bonds19

About 10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine

10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine (PubChem CID 129302267) has the molecular formula C135H85N13S4 and a molecular weight of 2017.52 g/mol. Its IUPAC name is 10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine.

Molecular Properties

Compound Name10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine
PubChem CID129302267
Molecular FormulaC135H85N13S4
Molecular Weight2017.52 g/mol
Exact Mass2015.59
IUPAC Name10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine
SMILESc1ccc(-c2cc(-c3cc(-c4cc(N5c6ccccc6Sc6ccccc65)cc(N5c6ccccc6Sc6ccccc65)c4)cc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccc(-c7cc(-c8cc(-c9cc(N%10c%11ccccc%11Sc%11ccccc%11%10)cc(N%10c%11ccccc%11Sc%11ccccc%11%10)c9)cc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8)nc(-c8ccccc8)n7)cc6)c5)n4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C135H85N13S4/c1-7-36-87(37-8-1)108-83-111(139-134(138-108)102-73-96(71-100(75-102)112-84-109(88-38-9-2-10-39-88)136-130(140-112)90-40-11-3-12-41-90)98-77-104(145-114-50-19-27-58-122(114)149-123-59-28-20-51-115(123)145)81-105(78-98)146-116-52-21-29-60-124(116)150-125-61-30-22-53-117(125)146)95-49-35-48-94(70-95)86-66-68-89(69-67-86)110-85-113(141-131(137-110)91-42-13-4-14-43-91)101-72-97(74-103(76-101)135-143-132(92-44-15-5-16-45-92)142-133(144-135)93-46-17-6-18-47-93)99-79-106(147-118-54-23-31-62-126(118)151-127-63-32-24-55-119(127)147)82-107(80-99)148-120-56-25-33-64-128(120)152-129-65-34-26-57-121(129)148/h1-85H
InChIKeyQZMSSSDYQVOSLE-UHFFFAOYSA-N
XLogP36.98
TPSA128.97 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms152
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002017.52
LogP ≤ 536.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Analyze 10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine?
The IUPAC name of 10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine (CID 129302267) is 10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine.
What is the SMILES notation for 10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine?
The canonical SMILES for 10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine is c1ccc(-c2cc(-c3cc(-c4cc(N5c6ccccc6Sc6ccccc65)cc(N5c6ccccc6Sc6ccccc65)c4)cc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6ccc(-c7cc(-c8cc(-c9cc(N%10c%11ccccc%11Sc%11ccccc%11%10)cc(N%10c%11ccccc%11Sc%11ccccc%11%10)c9)cc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)c8)nc(-c8ccccc8)n7)cc6)c5)n4)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine?
The InChIKey is QZMSSSDYQVOSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C135H85N13S4/c1-7-36-87(37-8-1)108-83-111(139-134(138-108)102-73-96(71-100(75-102)112-84-109(88-38-9-2-10-39-88)136-130(140-112)90-40-11-3-12-41-90)98-77-104(145-114-50-19-27-58-122(114)149-123-59-28-20-51-115(123)145)81-105(78-98)146-116-52-21-29-60-124(116)150-125-61-30-22-53-117(125)146)95-49-35-48-94(70-95)86-66-68-89(69-67-86)110-85-113(141-131(137-110)91-42-13-4-14-43-91)101-72-97(74-103(76-101)135-143-132(92-44-15-5-16-45-92)142-133(144-135)93-46-17-6-18-47-93)99-79-106(147-118-54-23-31-62-126(118)151-127-63-32-24-55-119(127)147)82-107(80-99)148-120-56-25-33-64-128(120)152-129-65-34-26-57-121(129)148/h1-85H.
What are the key properties of 10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine?
10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine has a molecular weight of 2017.52 g/mol, XLogP of 36.98, 19 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[3-[6-[4-[3-[2-[3-[3,5-di(phenothiazin-10-yl)phenyl]-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenothiazin-10-ylphenyl]phenothiazine is sourced from PubChem (CID 129302267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).