10-[9-(9,9-dimethylfluoren-2-yl)-10-(3-methylphenyl)-6-phenothiazin-10-yl-6,7-dihydroanthracen-2-yl]phenothiazine

C60H44N2S2 — CID 70930468

IUPAC10-[9-(9,9-dimethylfluoren-2-yl)-10-(3-methylphenyl)-6-phenothiazin-10-yl-6,7-dihydroanthracen-2-yl]phenothiazine
SMILESCc1cccc(-c2c3c(c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(N5c6ccccc6Sc6ccccc65)ccc24)=CCC(N2c4ccccc4Sc4ccccc42)C=3)c1
InChIInChI=1S/C60H44N2S2/c1-37-15-14-16-38(33-37)58-44-31-28-41(62-52-21-8-12-25-56(52)64-57-26-13-9-22-53(57)62)36-47(44)59(39-27-30-43-42-17-4-5-18-48(42)60(2,3)49(43)34-39)45-32-29-40(35-46(45)58)61-50-19-6-10-23-54(50)63-55-24-11-7-20-51(55)61/h4-28,30-36,40H,29H2,1-3H3
InChIKeyXTOOEAGYDMEPIY-UHFFFAOYSA-N
MW857.16 g/mol
LogP15.36
Rot. Bonds4

About 10-[9-(9,9-dimethylfluoren-2-yl)-10-(3-methylphenyl)-6-phenothiazin-10-yl-6,7-dihydroanthracen-2-yl]phenothiazine

10-[9-(9,9-dimethylfluoren-2-yl)-10-(3-methylphenyl)-6-phenothiazin-10-yl-6,7-dihydroanthracen-2-yl]phenothiazine (PubChem CID 70930468) has the molecular formula C60H44N2S2 and a molecular weight of 857.16 g/mol. Its IUPAC name is 10-[9-(9,9-dimethylfluoren-2-yl)-10-(3-methylphenyl)-6-phenothiazin-10-yl-6,7-dihydroanthracen-2-yl]phenothiazine.

Molecular Properties

Compound Name10-[9-(9,9-dimethylfluoren-2-yl)-10-(3-methylphenyl)-6-phenothiazin-10-yl-6,7-dihydroanthracen-2-yl]phenothiazine
PubChem CID70930468
Molecular FormulaC60H44N2S2
Molecular Weight857.16 g/mol
Exact Mass856.29
IUPAC Name10-[9-(9,9-dimethylfluoren-2-yl)-10-(3-methylphenyl)-6-phenothiazin-10-yl-6,7-dihydroanthracen-2-yl]phenothiazine
SMILESCc1cccc(-c2c3c(c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(N5c6ccccc6Sc6ccccc65)ccc24)=CCC(N2c4ccccc4Sc4ccccc42)C=3)c1
InChIInChI=1S/C60H44N2S2/c1-37-15-14-16-38(33-37)58-44-31-28-41(62-52-21-8-12-25-56(52)64-57-26-13-9-22-53(57)62)36-47(44)59(39-27-30-43-42-17-4-5-18-48(42)60(2,3)49(43)34-39)45-32-29-40(35-46(45)58)61-50-19-6-10-23-54(50)63-55-24-11-7-20-51(55)61/h4-28,30-36,40H,29H2,1-3H3
InChIKeyXTOOEAGYDMEPIY-UHFFFAOYSA-N
XLogP15.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.16
LogP ≤ 515.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-yl-6-phenothiazin-10-ylanthracen-2-yl]phenothiazine
CID 59220851
5-[9-(9,9-dimethylfluoren-2-yl)-6-(10-methylphenazin-5-yl)-10-(4-methylphenyl)anthracen-2-yl]-10-methylphenazine
CID 59220288
10-[9-(9,9-dimethylfluoren-2-yl)-10-(3,5-dimethylphenyl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine
CID 59220091
10-[6-(9H-acridin-10-yl)-9,10-bis[2-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-2-yl]-9H-acridine
CID 59220847
10-[6-(9H-acridin-10-yl)-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-phenylanthracen-2-yl]-9H-acridine
CID 59220894
10-[6-(1,2-dihydrophenothiazin-10-yl)-10-(9,9-dimethylfluoren-2-yl)-9-phenanthren-9-ylanthracen-2-yl]phenothiazine
CID 89111189
5-[9-(9,9-dimethylfluoren-2-yl)-6-(10-methylphenazin-5-yl)-10-(4-naphthalen-1-ylphenyl)anthracen-2-yl]-10-methylphenazine
CID 59220680
11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 59219558
5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-(9,9-dimethylfluoren-2-yl)-10-(4-methylphenyl)anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
CID 59219940
5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-(9,9-dimethylfluoren-2-yl)-10-[2-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
CID 59220433
5-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-6-(10-methylphenazin-5-yl)-10-naphthalen-2-ylanthracen-2-yl]-10-methylphenazine;5-[9-(3,5-dimethylphenyl)-6-(10-methylphenazin-5-yl)-10-naphthalen-2-ylanthracen-2-yl]-10-methylphenazine;5-methyl-10-[6-(10-methylphenazin-5-yl)-9-(3-methylphenyl)-10-naphthalen-2-ylanthracen-2-yl]phenazine;5-methyl-10-[6-(10-methylphenazin-5-yl)-9-(4-methylphenyl)-10-naphthalen-2-ylanthracen-2-yl]phenazine;5-methyl-10-[6-(10-methylphenazin-5-yl)-9-naphthalen-2-yl-10-(3-phenylnaphthalen-2-yl)anthracen-2-yl]phenazine;5-methyl-10-[6-(10-methylphenazin-5-yl)-9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracen-2-yl]phenazine
CID 160575581
11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-[4-(9,9-dimethylfluoren-3-yl)phenyl]-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine;11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-(3,5-dimethylphenyl)-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine;11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-(3-methylphenyl)-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine;11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-(4-methylphenyl)-10-naphthalen-2-ylanthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine;11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-naphthalen-2-yl-10-(3-phenylnaphthalen-2-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine;11-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracen-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 158198478

Frequently Asked Questions

What is the IUPAC name of 10-[9-(9,9-dimethylfluoren-2-yl)-10-(3-methylphenyl)-6-phenothiazin-10-yl-6,7-dihydroanthracen-2-yl]phenothiazine?
The IUPAC name of 10-[9-(9,9-dimethylfluoren-2-yl)-10-(3-methylphenyl)-6-phenothiazin-10-yl-6,7-dihydroanthracen-2-yl]phenothiazine (CID 70930468) is 10-[9-(9,9-dimethylfluoren-2-yl)-10-(3-methylphenyl)-6-phenothiazin-10-yl-6,7-dihydroanthracen-2-yl]phenothiazine.
What is the SMILES notation for 10-[9-(9,9-dimethylfluoren-2-yl)-10-(3-methylphenyl)-6-phenothiazin-10-yl-6,7-dihydroanthracen-2-yl]phenothiazine?
The canonical SMILES for 10-[9-(9,9-dimethylfluoren-2-yl)-10-(3-methylphenyl)-6-phenothiazin-10-yl-6,7-dihydroanthracen-2-yl]phenothiazine is Cc1cccc(-c2c3c(c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(N5c6ccccc6Sc6ccccc65)ccc24)=CCC(N2c4ccccc4Sc4ccccc42)C=3)c1.
What is the InChIKey of 10-[9-(9,9-dimethylfluoren-2-yl)-10-(3-methylphenyl)-6-phenothiazin-10-yl-6,7-dihydroanthracen-2-yl]phenothiazine?
The InChIKey is XTOOEAGYDMEPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N2S2/c1-37-15-14-16-38(33-37)58-44-31-28-41(62-52-21-8-12-25-56(52)64-57-26-13-9-22-53(57)62)36-47(44)59(39-27-30-43-42-17-4-5-18-48(42)60(2,3)49(43)34-39)45-32-29-40(35-46(45)58)61-50-19-6-10-23-54(50)63-55-24-11-7-20-51(55)61/h4-28,30-36,40H,29H2,1-3H3.
What are the key properties of 10-[9-(9,9-dimethylfluoren-2-yl)-10-(3-methylphenyl)-6-phenothiazin-10-yl-6,7-dihydroanthracen-2-yl]phenothiazine?
10-[9-(9,9-dimethylfluoren-2-yl)-10-(3-methylphenyl)-6-phenothiazin-10-yl-6,7-dihydroanthracen-2-yl]phenothiazine has a molecular weight of 857.16 g/mol, XLogP of 15.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[9-(9,9-dimethylfluoren-2-yl)-10-(3-methylphenyl)-6-phenothiazin-10-yl-6,7-dihydroanthracen-2-yl]phenothiazine is sourced from PubChem (CID 70930468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).