2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole

C63H45N5S3 — CID 164705954

IUPAC2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole
SMILESCC1(C)c2ccccc2N(c2c(-c3nc4ccccc4s3)c(-c3ccccc3)c(-c3nc4ccccc4s3)c(N3c4ccccc4C(C)(C)c4ccccc43)c2-c2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C63H45N5S3/c1-62(2)39-24-8-15-31-46(39)67(47-32-16-9-25-40(47)62)57-54(59-64-43-28-12-19-35-50(43)69-59)53(38-22-6-5-7-23-38)55(60-65-44-29-13-20-36-51(44)70-60)58(56(57)61-66-45-30-14-21-37-52(45)71-61)68-48-33-17-10-26-41(48)63(3,4)42-27-11-18-34-49(42)68/h5-37H,1-4H3
InChIKeyFRDNRDCHRLSATR-UHFFFAOYSA-N
MW968.29 g/mol
LogP18.40
Rot. Bonds6

About 2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole

2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole (PubChem CID 164705954) has the molecular formula C63H45N5S3 and a molecular weight of 968.29 g/mol. Its IUPAC name is 2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole
PubChem CID164705954
Molecular FormulaC63H45N5S3
Molecular Weight968.29 g/mol
Exact Mass967.28
IUPAC Name2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole
SMILESCC1(C)c2ccccc2N(c2c(-c3nc4ccccc4s3)c(-c3ccccc3)c(-c3nc4ccccc4s3)c(N3c4ccccc4C(C)(C)c4ccccc43)c2-c2nc3ccccc3s2)c2ccccc21
InChIInChI=1S/C63H45N5S3/c1-62(2)39-24-8-15-31-46(39)67(47-32-16-9-25-40(47)62)57-54(59-64-43-28-12-19-35-50(43)69-59)53(38-22-6-5-7-23-38)55(60-65-44-29-13-20-36-51(44)70-60)58(56(57)61-66-45-30-14-21-37-52(45)71-61)68-48-33-17-10-26-41(48)63(3,4)42-27-11-18-34-49(42)68/h5-37H,1-4H3
InChIKeyFRDNRDCHRLSATR-UHFFFAOYSA-N
XLogP18.40
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.29
LogP ≤ 518.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2,4,5-tris(1,3-benzothiazol-2-yl)-3,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 164706104
2-[3-[3-(1,3-benzothiazol-2-yl)-5-(9,9-dimethylacridin-10-yl)phenyl]-5-(9,9-dimethylacridin-10-yl)phenyl]-1,3-benzothiazole
CID 129148175
2,6-bis[4-(9,9-dimethylacridin-10-yl)phenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazole
CID 118532503
2-[2,6-bis(10-methylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 164705919
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole
CID 59196632
2-[10,10-dimethyl-14,21-bis(4-phenylphenyl)-17-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaenyl]-1,3-benzothiazole
CID 58411825
2-[4-(9,9-dimethylacridin-10-yl)phenyl]-5,6-diphenylimidazo[4,5-f][1,3]benzothiazole
CID 126731320
2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
CID 59413419
10-[3-[2,4-bis[3-(1,3-benzothiazol-2-yl)phenyl]-3-(3-phenothiazin-10-ylphenyl)-5,6-diphenylphenyl]phenyl]phenothiazine
CID 164705957
2-[4-(10-phenylphenazin-5-yl)phenyl]-1,3-benzothiazole
CID 118335132
10-[2-(9,9-dimethylacridin-10-yl)-6-phenylpyrimidin-4-yl]-9,9-dimethylacridine
CID 59399668

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole (CID 164705954) is 2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole is CC1(C)c2ccccc2N(c2c(-c3nc4ccccc4s3)c(-c3ccccc3)c(-c3nc4ccccc4s3)c(N3c4ccccc4C(C)(C)c4ccccc43)c2-c2nc3ccccc3s2)c2ccccc21.
What is the InChIKey of 2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole?
The InChIKey is FRDNRDCHRLSATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45N5S3/c1-62(2)39-24-8-15-31-46(39)67(47-32-16-9-25-40(47)62)57-54(59-64-43-28-12-19-35-50(43)69-59)53(38-22-6-5-7-23-38)55(60-65-44-29-13-20-36-51(44)70-60)58(56(57)61-66-45-30-14-21-37-52(45)71-61)68-48-33-17-10-26-41(48)63(3,4)42-27-11-18-34-49(42)68/h5-37H,1-4H3.
What are the key properties of 2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole?
2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole has a molecular weight of 968.29 g/mol, XLogP of 18.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(1,3-benzothiazol-2-yl)-2,4-bis(9,9-dimethylacridin-10-yl)-6-phenylphenyl]-1,3-benzothiazole is sourced from PubChem (CID 164705954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).