4,9-bis[4-(9,9-dimethylacridin-10-yl)phenyl]benzo[f][2,1,3]benzothiadiazole

C52H40N4S — CID 176727950

IUPAC4,9-bis[4-(9,9-dimethylacridin-10-yl)phenyl]benzo[f][2,1,3]benzothiadiazole
SMILESCC1(C)c2ccccc2N(c2ccc(-c3c4ccccc4c(-c4ccc(N5c6ccccc6C(C)(C)c6ccccc65)cc4)c4nsnc34)cc2)c2ccccc21
InChIInChI=1S/C52H40N4S/c1-51(2)39-17-7-11-21-43(39)55(44-22-12-8-18-40(44)51)35-29-25-33(26-30-35)47-37-15-5-6-16-38(37)48(50-49(47)53-57-54-50)34-27-31-36(32-28-34)56-45-23-13-9-19-41(45)52(3,4)42-20-10-14-24-46(42)56/h5-32H,1-4H3
InChIKeyJPSOQAIBJOSZQF-UHFFFAOYSA-N
MW752.99 g/mol
LogP14.40
Rot. Bonds4

About 4,9-bis[4-(9,9-dimethylacridin-10-yl)phenyl]benzo[f][2,1,3]benzothiadiazole

4,9-bis[4-(9,9-dimethylacridin-10-yl)phenyl]benzo[f][2,1,3]benzothiadiazole (PubChem CID 176727950) has the molecular formula C52H40N4S and a molecular weight of 752.99 g/mol. Its IUPAC name is 4,9-bis[4-(9,9-dimethylacridin-10-yl)phenyl]benzo[f][2,1,3]benzothiadiazole.

Molecular Properties

Compound Name4,9-bis[4-(9,9-dimethylacridin-10-yl)phenyl]benzo[f][2,1,3]benzothiadiazole
PubChem CID176727950
Molecular FormulaC52H40N4S
Molecular Weight752.99 g/mol
Exact Mass752.30
IUPAC Name4,9-bis[4-(9,9-dimethylacridin-10-yl)phenyl]benzo[f][2,1,3]benzothiadiazole
SMILESCC1(C)c2ccccc2N(c2ccc(-c3c4ccccc4c(-c4ccc(N5c6ccccc6C(C)(C)c6ccccc65)cc4)c4nsnc34)cc2)c2ccccc21
InChIInChI=1S/C52H40N4S/c1-51(2)39-17-7-11-21-43(39)55(44-22-12-8-18-40(44)51)35-29-25-33(26-30-35)47-37-15-5-6-16-38(37)48(50-49(47)53-57-54-50)34-27-31-36(32-28-34)56-45-23-13-9-19-41(45)52(3,4)42-20-10-14-24-46(42)56/h5-32H,1-4H3
InChIKeyJPSOQAIBJOSZQF-UHFFFAOYSA-N
XLogP14.40
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.99
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528442
4-[4-(9,9-dimethylacridin-10-yl)phenyl]-2,6,8-triphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 118532601
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528441
4-[4-(9,9-dimethylacridin-10-yl)phenyl]-7-phenyl-1,10-phenanthroline
CID 130396225
3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-thiadiazole
CID 121245061
9,9-dimethyl-10-[4-[2,6,7-tris(4-phenylphenyl)pyrazino[2,3-b]pyrazin-3-yl]phenyl]acridine
CID 129037640
9,9-dimethyl-10-[4-(9-methylcarbazol-3-yl)phenyl]acridine
CID 130353436
3-(9,9-dimethyl-10-phenylacridin-3-yl)-9,9-dimethyl-10-phenylacridine
CID 58489784
10-[4-[4,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenoxazine
CID 118528556
2-[6-(9,9-dimethyl-10-phenylacridin-2-yl)-2-pyridinyl]-9,9-dimethyl-10-phenylacridine
CID 59399596
10-[6-(9,9-dimethylacridin-10-yl)-9,10-bis[3-(4-phenylphenyl)phenyl]anthracen-2-yl]-9,9-dimethylacridine
CID 59219909
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 4,9-bis[4-(9,9-dimethylacridin-10-yl)phenyl]benzo[f][2,1,3]benzothiadiazole?
The IUPAC name of 4,9-bis[4-(9,9-dimethylacridin-10-yl)phenyl]benzo[f][2,1,3]benzothiadiazole (CID 176727950) is 4,9-bis[4-(9,9-dimethylacridin-10-yl)phenyl]benzo[f][2,1,3]benzothiadiazole.
What is the SMILES notation for 4,9-bis[4-(9,9-dimethylacridin-10-yl)phenyl]benzo[f][2,1,3]benzothiadiazole?
The canonical SMILES for 4,9-bis[4-(9,9-dimethylacridin-10-yl)phenyl]benzo[f][2,1,3]benzothiadiazole is CC1(C)c2ccccc2N(c2ccc(-c3c4ccccc4c(-c4ccc(N5c6ccccc6C(C)(C)c6ccccc65)cc4)c4nsnc34)cc2)c2ccccc21.
What is the InChIKey of 4,9-bis[4-(9,9-dimethylacridin-10-yl)phenyl]benzo[f][2,1,3]benzothiadiazole?
The InChIKey is JPSOQAIBJOSZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N4S/c1-51(2)39-17-7-11-21-43(39)55(44-22-12-8-18-40(44)51)35-29-25-33(26-30-35)47-37-15-5-6-16-38(37)48(50-49(47)53-57-54-50)34-27-31-36(32-28-34)56-45-23-13-9-19-41(45)52(3,4)42-20-10-14-24-46(42)56/h5-32H,1-4H3.
What are the key properties of 4,9-bis[4-(9,9-dimethylacridin-10-yl)phenyl]benzo[f][2,1,3]benzothiadiazole?
4,9-bis[4-(9,9-dimethylacridin-10-yl)phenyl]benzo[f][2,1,3]benzothiadiazole has a molecular weight of 752.99 g/mol, XLogP of 14.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis[4-(9,9-dimethylacridin-10-yl)phenyl]benzo[f][2,1,3]benzothiadiazole is sourced from PubChem (CID 176727950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).