2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole

C63H41N3S — CID 59220641

IUPAC2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc2c(c1)Cc1ccccc1N2c1ccc2c(-c3ccc4ccccc4c3)c3cc(N4c5ccccc5Cc5ccccc54)ccc3c(-c3ccc(-c4nc5ccccc5s4)cc3)c2c1
InChIInChI=1S/C63H41N3S/c1-2-14-43-35-48(30-25-40(43)13-1)62-52-34-32-49(65-56-20-8-3-15-44(56)36-45-16-4-9-21-57(45)65)38-53(52)61(41-26-28-42(29-27-41)63-64-55-19-7-12-24-60(55)67-63)51-33-31-50(39-54(51)62)66-58-22-10-5-17-46(58)37-47-18-6-11-23-59(47)66/h1-35,38-39H,36-37H2
InChIKeyOQMYKCUPGKSYRS-UHFFFAOYSA-N
MW872.11 g/mol
LogP17.50
Rot. Bonds5

About 2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole

2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole (PubChem CID 59220641) has the molecular formula C63H41N3S and a molecular weight of 872.11 g/mol. Its IUPAC name is 2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole
PubChem CID59220641
Molecular FormulaC63H41N3S
Molecular Weight872.11 g/mol
Exact Mass871.30
IUPAC Name2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc2c(c1)Cc1ccccc1N2c1ccc2c(-c3ccc4ccccc4c3)c3cc(N4c5ccccc5Cc5ccccc54)ccc3c(-c3ccc(-c4nc5ccccc5s4)cc3)c2c1
InChIInChI=1S/C63H41N3S/c1-2-14-43-35-48(30-25-40(43)13-1)62-52-34-32-49(65-56-20-8-3-15-44(56)36-45-16-4-9-21-57(45)65)38-53(52)61(41-26-28-42(29-27-41)63-64-55-19-7-12-24-60(55)67-63)51-33-31-50(39-54(51)62)66-58-22-10-5-17-46(58)37-47-18-6-11-23-59(47)66/h1-35,38-39H,36-37H2
InChIKeyOQMYKCUPGKSYRS-UHFFFAOYSA-N
XLogP17.50
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.11
LogP ≤ 517.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

10-[7-(9H-acridin-10-yl)-10-naphthalen-2-yl-9-phenylanthracen-2-yl]-9H-acridine
CID 59220201
10-[7-(9H-acridin-10-yl)-10-(9-methylidenefluoren-2-yl)-9-naphthalen-2-ylanthracen-2-yl]-9H-acridine
CID 89090746
2-[4-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 118335132
5-methyl-10-[6-(10-methylphenazin-5-yl)-9-naphthalen-2-yl-10-phenylanthracen-2-yl]phenazine
CID 59220247
10-(6-carbazol-9-yl-10-naphthalen-2-yl-9-perylen-3-ylanthracen-2-yl)-9H-acridine
CID 163891516
10-[6-(9H-acridin-10-yl)-9-naphthalen-1-yl-10-phenylanthracen-2-yl]-9H-acridine
CID 59219788
2-[4-[6-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-10-(7,8-dihydronaphthalen-2-yl)-2-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]-1,3-benzothiazole
CID 89111421
2-[4-[10-(3,5-diphenylphenyl)-9-phenylanthracen-2-yl]phenyl]-1,3-benzothiazole
CID 129257154
5-[6-(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-9-naphthalen-2-yl-10-phenylanthracen-2-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
CID 59220980
5-methyl-10-[6-(10-methylphenazin-5-yl)-9-(3-naphthalen-2-ylphenyl)-10-phenylanthracen-2-yl]phenazine
CID 59220088
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
10-[6-(9,9-dimethylacridin-10-yl)-9,10-dinaphthalen-2-ylanthracen-2-yl]-9,9-dimethylacridine
CID 59219732

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole (CID 59220641) is 2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole is c1ccc2c(c1)Cc1ccccc1N2c1ccc2c(-c3ccc4ccccc4c3)c3cc(N4c5ccccc5Cc5ccccc54)ccc3c(-c3ccc(-c4nc5ccccc5s4)cc3)c2c1.
What is the InChIKey of 2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole?
The InChIKey is OQMYKCUPGKSYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N3S/c1-2-14-43-35-48(30-25-40(43)13-1)62-52-34-32-49(65-56-20-8-3-15-44(56)36-45-16-4-9-21-57(45)65)38-53(52)61(41-26-28-42(29-27-41)63-64-55-19-7-12-24-60(55)67-63)51-33-31-50(39-54(51)62)66-58-22-10-5-17-46(58)37-47-18-6-11-23-59(47)66/h1-35,38-39H,36-37H2.
What are the key properties of 2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole?
2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole has a molecular weight of 872.11 g/mol, XLogP of 17.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,6-bis(9H-acridin-10-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 59220641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).