5-[3-(N-[3-[4-[3-[[10-[3-[4-([1]benzothiolo[2,3-b]pyridin-4-yl)-2,5-dimethylphenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-9-methylacridin-9-yl]methyl]phenoxazin-10-yl]-3-methyl-2-(4-quinolin-3-ylphenyl)phenyl]phenyl]anilino)-5-(N-phenylanilino)phenyl]-2-methylbenzene-1,3-dicarbonitrile

C128H93N9OS — CID 130354167

About 5-[3-(N-[3-[4-[3-[[10-[3-[4-([1]benzothiolo[2,3-b]pyridin-4-yl)-2,5-dimethylphenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-9-methylacridin-9-yl]methyl]phenoxazin-10-yl]-3-methyl-2-(4-quinolin-3-ylphenyl)phenyl]phenyl]anilino)-5-(N-phenylanilino)phenyl]-2-methylbenzene-1,3-dicarbonitrile

5-[3-(N-[3-[4-[3-[[10-[3-[4-([1]benzothiolo[2,3-b]pyridin-4-yl)-2,5-dimethylphenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-9-methylacridin-9-yl]methyl]phenoxazin-10-yl]-3-methyl-2-(4-quinolin-3-ylphenyl)phenyl]phenyl]anilino)-5-(N-phenylanilino)phenyl]-2-methylbenzene-1,3-dicarbonitrile (PubChem CID 130354167) has the molecular formula C128H93N9OS and a molecular weight of 1805.28 g/mol. Its IUPAC name is 5-[3-(N-[3-[4-[3-[[10-[3-[4-([1]benzothiolo[2,3-b]pyridin-4-yl)-2,5-dimethylphenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-9-methylacridin-9-yl]methyl]phenoxazin-10-yl]-3-methyl-2-(4-quinolin-3-ylphenyl)phenyl]phenyl]anilino)-5-(N-phenylanilino)phenyl]-2-methylbenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[3-(N-[3-[4-[3-[[10-[3-[4-([1]benzothiolo[2,3-b]pyridin-4-yl)-2,5-dimethylphenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-9-methylacridin-9-yl]methyl]phenoxazin-10-yl]-3-methyl-2-(4-quinolin-3-ylphenyl)phenyl]phenyl]anilino)-5-(N-phenylanilino)phenyl]-2-methylbenzene-1,3-dicarbonitrile
• PubChem CID: 130354167
• Molecular Formula: C128H93N9OS
• Molecular Weight: 1805.28 g/mol
• Exact Mass: 1803.72
• IUPAC Name: 5-[3-(N-[3-[4-[3-[[10-[3-[4-([1]benzothiolo[2,3-b]pyridin-4-yl)-2,5-dimethylphenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-9-methylacridin-9-yl]methyl]phenoxazin-10-yl]-3-methyl-2-(4-quinolin-3-ylphenyl)phenyl]phenyl]anilino)-5-(N-phenylanilino)phenyl]-2-methylbenzene-1,3-dicarbonitrile
• SMILES: Cc1cc(-c2ccnc3sc4ccccc4c23)c(C)cc1-c1cc(N2c3ccccc3C(C)(C)c3ccccc32)cc(N2c3ccccc3C(C)(Cc3ccc4c(c3)Oc3ccccc3N4c3ccc(-c4cccc(N(c5ccccc5)c5cc(-c6cc(C#N)c(C)c(C#N)c6)cc(N(c6ccccc6)c6ccccc6)c5)c4)c(-c4ccc(-c5cnc6ccccc6c5)cc4)c3C)c3ccccc32)c1
• InChI: InChI=1S/C128H93N9OS/c1-81-65-108(105-62-63-131-126-125(105)106-41-18-30-53-123(106)139-126)82(2)64-107(81)92-73-102(135-115-47-24-19-42-109(115)127(5,6)110-43-20-25-48-116(110)135)76-103(74-92)136-117-49-26-21-44-111(117)128(7,112-45-22-27-50-118(112)136)77-85-54-60-120-122(66-85)138-121-52-29-28-51-119(121)137(120)114-61-59-104(124(84(114)4)87-57-55-86(56-58-87)95-67-89-32-17-23-46-113(89)132-80-95)88-33-31-40-99(70-88)134(98-38-15-10-16-39-98)101-72-91(90-68-93(78-129)83(3)94(69-90)79-130)71-100(75-101)133(96-34-11-8-12-35-96)97-36-13-9-14-37-97/h8-76,80H,77H2,1-7H3
• InChIKey: SFCQTZAIECFMDP-UHFFFAOYSA-N
• XLogP: 34.93
• TPSA: 98.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1805.28
LogP ≤ 5	34.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3-(N-[3-[4-[3-[[10-[3-[4-([1]benzothiolo[2,3-b]pyridin-4-yl)-2,5-dimethylphenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-9-methylacridin-9-yl]methyl]phenoxazin-10-yl]-3-methyl-2-(4-quinolin-3-ylphenyl)phenyl]phenyl]anilino)-5-(N-phenylanilino)phenyl]-2-methylbenzene-1,3-dicarbonitrile?

The IUPAC name of 5-[3-(N-[3-[4-[3-[[10-[3-[4-([1]benzothiolo[2,3-b]pyridin-4-yl)-2,5-dimethylphenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-9-methylacridin-9-yl]methyl]phenoxazin-10-yl]-3-methyl-2-(4-quinolin-3-ylphenyl)phenyl]phenyl]anilino)-5-(N-phenylanilino)phenyl]-2-methylbenzene-1,3-dicarbonitrile (CID 130354167) is 5-[3-(N-[3-[4-[3-[[10-[3-[4-([1]benzothiolo[2,3-b]pyridin-4-yl)-2,5-dimethylphenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-9-methylacridin-9-yl]methyl]phenoxazin-10-yl]-3-methyl-2-(4-quinolin-3-ylphenyl)phenyl]phenyl]anilino)-5-(N-phenylanilino)phenyl]-2-methylbenzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[3-(N-[3-[4-[3-[[10-[3-[4-([1]benzothiolo[2,3-b]pyridin-4-yl)-2,5-dimethylphenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-9-methylacridin-9-yl]methyl]phenoxazin-10-yl]-3-methyl-2-(4-quinolin-3-ylphenyl)phenyl]phenyl]anilino)-5-(N-phenylanilino)phenyl]-2-methylbenzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[3-(N-[3-[4-[3-[[10-[3-[4-([1]benzothiolo[2,3-b]pyridin-4-yl)-2,5-dimethylphenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-9-methylacridin-9-yl]methyl]phenoxazin-10-yl]-3-methyl-2-(4-quinolin-3-ylphenyl)phenyl]phenyl]anilino)-5-(N-phenylanilino)phenyl]-2-methylbenzene-1,3-dicarbonitrile is Cc1cc(-c2ccnc3sc4ccccc4c23)c(C)cc1-c1cc(N2c3ccccc3C(C)(C)c3ccccc32)cc(N2c3ccccc3C(C)(Cc3ccc4c(c3)Oc3ccccc3N4c3ccc(-c4cccc(N(c5ccccc5)c5cc(-c6cc(C#N)c(C)c(C#N)c6)cc(N(c6ccccc6)c6ccccc6)c5)c4)c(-c4ccc(-c5cnc6ccccc6c5)cc4)c3C)c3ccccc32)c1.

What is the InChIKey of 5-[3-(N-[3-[4-[3-[[10-[3-[4-([1]benzothiolo[2,3-b]pyridin-4-yl)-2,5-dimethylphenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-9-methylacridin-9-yl]methyl]phenoxazin-10-yl]-3-methyl-2-(4-quinolin-3-ylphenyl)phenyl]phenyl]anilino)-5-(N-phenylanilino)phenyl]-2-methylbenzene-1,3-dicarbonitrile?

The InChIKey is SFCQTZAIECFMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H93N9OS/c1-81-65-108(105-62-63-131-126-125(105)106-41-18-30-53-123(106)139-126)82(2)64-107(81)92-73-102(135-115-47-24-19-42-109(115)127(5,6)110-43-20-25-48-116(110)135)76-103(74-92)136-117-49-26-21-44-111(117)128(7,112-45-22-27-50-118(112)136)77-85-54-60-120-122(66-85)138-121-52-29-28-51-119(121)137(120)114-61-59-104(124(84(114)4)87-57-55-86(56-58-87)95-67-89-32-17-23-46-113(89)132-80-95)88-33-31-40-99(70-88)134(98-38-15-10-16-39-98)101-72-91(90-68-93(78-129)83(3)94(69-90)79-130)71-100(75-101)133(96-34-11-8-12-35-96)97-36-13-9-14-37-97/h8-76,80H,77H2,1-7H3.

What are the key properties of 5-[3-(N-[3-[4-[3-[[10-[3-[4-([1]benzothiolo[2,3-b]pyridin-4-yl)-2,5-dimethylphenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-9-methylacridin-9-yl]methyl]phenoxazin-10-yl]-3-methyl-2-(4-quinolin-3-ylphenyl)phenyl]phenyl]anilino)-5-(N-phenylanilino)phenyl]-2-methylbenzene-1,3-dicarbonitrile?

5-[3-(N-[3-[4-[3-[[10-[3-[4-([1]benzothiolo[2,3-b]pyridin-4-yl)-2,5-dimethylphenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-9-methylacridin-9-yl]methyl]phenoxazin-10-yl]-3-methyl-2-(4-quinolin-3-ylphenyl)phenyl]phenyl]anilino)-5-(N-phenylanilino)phenyl]-2-methylbenzene-1,3-dicarbonitrile has a molecular weight of 1805.28 g/mol, XLogP of 34.93, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(N-[3-[4-[3-[[10-[3-[4-([1]benzothiolo[2,3-b]pyridin-4-yl)-2,5-dimethylphenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-9-methylacridin-9-yl]methyl]phenoxazin-10-yl]-3-methyl-2-(4-quinolin-3-ylphenyl)phenyl]phenyl]anilino)-5-(N-phenylanilino)phenyl]-2-methylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 130354167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).