6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole

C43H30N2S2 — CID 126498869

IUPAC6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole
SMILESCc1ccc2nc(-c3ccc(Cc4c5ccccc5c(-c5ccc(-c6nc7ccc(C)cc7s6)cc5)c5ccccc45)cc3)sc2c1
InChIInChI=1S/C43H30N2S2/c1-26-11-21-37-39(23-26)46-42(44-37)30-15-13-28(14-16-30)25-36-32-7-3-5-9-34(32)41(35-10-6-4-8-33(35)36)29-17-19-31(20-18-29)43-45-38-22-12-27(2)24-40(38)47-43/h3-24H,25H2,1-2H3
InChIKeyHIRRHLQGZHVLIV-UHFFFAOYSA-N
MW638.86 g/mol
LogP12.42
Rot. Bonds5

About 6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole

6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole (PubChem CID 126498869) has the molecular formula C43H30N2S2 and a molecular weight of 638.86 g/mol. Its IUPAC name is 6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole
PubChem CID126498869
Molecular FormulaC43H30N2S2
Molecular Weight638.86 g/mol
Exact Mass638.19
IUPAC Name6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole
SMILESCc1ccc2nc(-c3ccc(Cc4c5ccccc5c(-c5ccc(-c6nc7ccc(C)cc7s6)cc5)c5ccccc45)cc3)sc2c1
InChIInChI=1S/C43H30N2S2/c1-26-11-21-37-39(23-26)46-42(44-37)30-15-13-28(14-16-30)25-36-32-7-3-5-9-34(32)41(35-10-6-4-8-33(35)36)29-17-19-31(20-18-29)43-45-38-22-12-27(2)24-40(38)47-43/h3-24H,25H2,1-2H3
InChIKeyHIRRHLQGZHVLIV-UHFFFAOYSA-N
XLogP12.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.86
LogP ≤ 512.42
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

N-[4-methyl-2-[[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]methylsulfanyl]phenyl]methanimine
CID 134228586
6-methoxy-2-[4-[10-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
CID 22960185
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023
2-(4-benzo[a]anthracen-4-ylphenyl)-6-methyl-1,3-benzothiazole
CID 59412760
5,12-bis(4-tert-butylphenyl)tetracene;2-tert-butyl-5,11-bis(4-tert-butylphenyl)-8-methyl-6,12-bis(4-phenylphenyl)tetracene;2-tert-butyl-5,6,11,12-tetrakis(4-tert-butylphenyl)-8-methyltetracene;6-methyl-2-[4-[12-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole;5,6,11,12-tetranaphthalen-2-yltetracene;5,6,11,12-tetraphenyltetracene
CID 160700143
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
6-ethyl-2-phenyl-1,3-benzothiazole
CID 54858915
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 3100049
6-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 50849900
6-methyl-2-[4-[12-[4-(6-methyl-5-pentan-2-yl-5,6-dihydro-1,3-benzothiazol-2-yl)phenyl]-6,11-diphenyltetracen-5-yl]phenyl]-1,3-benzothiazole
CID 143449188

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole?
The IUPAC name of 6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole (CID 126498869) is 6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole is Cc1ccc2nc(-c3ccc(Cc4c5ccccc5c(-c5ccc(-c6nc7ccc(C)cc7s6)cc5)c5ccccc45)cc3)sc2c1.
What is the InChIKey of 6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole?
The InChIKey is HIRRHLQGZHVLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2S2/c1-26-11-21-37-39(23-26)46-42(44-37)30-15-13-28(14-16-30)25-36-32-7-3-5-9-34(32)41(35-10-6-4-8-33(35)36)29-17-19-31(20-18-29)43-45-38-22-12-27(2)24-40(38)47-43/h3-24H,25H2,1-2H3.
What are the key properties of 6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole?
6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole has a molecular weight of 638.86 g/mol, XLogP of 12.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 126498869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).