4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole

C72H54N6S3 — CID 157221883

IUPAC4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole
SMILESCc1ccc(-c2c3c(c(-c4ccc(-c5ccc(C)c6nsnc56)cc4)c4ccccc24)CCCC3)cc1.c1cc(-c2ccc(-c3c4c(c(-c5ccc(-c6cccc7nsnc67)cc5)c5ccccc35)CCCC4)cc2)c2nsnc2c1
InChIInChI=1S/C38H26N4S2.C34H28N2S/c1-2-8-30-29(7-1)35(25-19-15-23(16-20-25)27-11-5-13-33-37(27)41-43-39-33)31-9-3-4-10-32(31)36(30)26-21-17-24(18-22-26)28-12-6-14-34-38(28)42-44-40-34;1-21-11-14-24(15-12-21)31-27-7-3-5-9-29(27)32(30-10-6-4-8-28(30)31)25-18-16-23(17-19-25)26-20-13-22(2)33-34(26)36-37-35-33/h1-2,5-8,11-22H,3-4,9-10H2;3,5,7,9,11-20H,4,6,8,10H2,1-2H3
InChIKeyATBZJQWTYIDLLV-UHFFFAOYSA-N
MW1099.47 g/mol
LogP19.74
Rot. Bonds7

About 4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole

4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole (PubChem CID 157221883) has the molecular formula C72H54N6S3 and a molecular weight of 1099.47 g/mol. Its IUPAC name is 4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole
PubChem CID157221883
Molecular FormulaC72H54N6S3
Molecular Weight1099.47 g/mol
Exact Mass1098.36
IUPAC Name4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole
SMILESCc1ccc(-c2c3c(c(-c4ccc(-c5ccc(C)c6nsnc56)cc4)c4ccccc24)CCCC3)cc1.c1cc(-c2ccc(-c3c4c(c(-c5ccc(-c6cccc7nsnc67)cc5)c5ccccc35)CCCC4)cc2)c2nsnc2c1
InChIInChI=1S/C38H26N4S2.C34H28N2S/c1-2-8-30-29(7-1)35(25-19-15-23(16-20-25)27-11-5-13-33-37(27)41-43-39-33)31-9-3-4-10-32(31)36(30)26-21-17-24(18-22-26)28-12-6-14-34-38(28)42-44-40-34;1-21-11-14-24(15-12-21)31-27-7-3-5-9-29(27)32(30-10-6-4-8-28(30)31)25-18-16-23(17-19-25)26-20-13-22(2)33-34(26)36-37-35-33/h1-2,5-8,11-22H,3-4,9-10H2;3,5,7,9,11-20H,4,6,8,10H2,1-2H3
InChIKeyATBZJQWTYIDLLV-UHFFFAOYSA-N
XLogP19.74
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.47
LogP ≤ 519.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole
CID 148532013
4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 123446460
4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid
CID 90335060
4-(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole
CID 175252486
4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
CID 122234035
7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole
CID 58988854
7-methyl-4-(7-methyl-9H-carbazol-2-yl)-2,1,3-benzothiadiazole
CID 122519712
9-(5,6,7,8-tetrahydronaphthalen-1-yl)-10-[4-[10-(5,6,7,8-tetrahydronaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]anthracene
CID 59858821
5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole
CID 166512382
4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole
CID 175140946
4,9-diphenyl-2,3-dihydro-1H-cyclopenta[b]naphthalene
CID 91485242
2-methyl-4-(4-methylphenyl)-1-phenylnaphthalene
CID 46919083

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole (CID 157221883) is 4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole is Cc1ccc(-c2c3c(c(-c4ccc(-c5ccc(C)c6nsnc56)cc4)c4ccccc24)CCCC3)cc1.c1cc(-c2ccc(-c3c4c(c(-c5ccc(-c6cccc7nsnc67)cc5)c5ccccc35)CCCC4)cc2)c2nsnc2c1.
What is the InChIKey of 4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole?
The InChIKey is ATBZJQWTYIDLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N4S2.C34H28N2S/c1-2-8-30-29(7-1)35(25-19-15-23(16-20-25)27-11-5-13-33-37(27)41-43-39-33)31-9-3-4-10-32(31)36(30)26-21-17-24(18-22-26)28-12-6-14-34-38(28)42-44-40-34;1-21-11-14-24(15-12-21)31-27-7-3-5-9-29(27)32(30-10-6-4-8-28(30)31)25-18-16-23(17-19-25)26-20-13-22(2)33-34(26)36-37-35-33/h1-2,5-8,11-22H,3-4,9-10H2;3,5,7,9,11-20H,4,6,8,10H2,1-2H3.
What are the key properties of 4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole?
4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole has a molecular weight of 1099.47 g/mol, XLogP of 19.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 157221883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).