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

C63H50N2S2 — CID 143449188

IUPAC6-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
SMILESCCCC(C)C1C=c2nc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nc7ccc(C)cc7s6)cc5)c5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c45)cc3)sc2=CC1C
InChIInChI=1S/C63H50N2S2/c1-5-16-39(3)51-37-53-55(36-40(51)4)67-63(65-53)46-32-28-44(29-33-46)59-50-24-15-14-23-49(50)58(43-26-30-45(31-27-43)62-64-52-34-25-38(2)35-54(52)66-62)60-56(41-17-8-6-9-18-41)47-21-12-13-22-48(47)57(61(59)60)42-19-10-7-11-20-42/h6-15,17-37,39-40,51H,5,16H2,1-4H3
InChIKeyBZCXEZSXRZHSTL-UHFFFAOYSA-N
MW899.24 g/mol
LogP16.79
Rot. Bonds9

About 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

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 (PubChem CID 143449188) has the molecular formula C63H50N2S2 and a molecular weight of 899.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID143449188
Molecular FormulaC63H50N2S2
Molecular Weight899.24 g/mol
Exact Mass898.34
IUPAC Name6-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
SMILESCCCC(C)C1C=c2nc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nc7ccc(C)cc7s6)cc5)c5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c45)cc3)sc2=CC1C
InChIInChI=1S/C63H50N2S2/c1-5-16-39(3)51-37-53-55(36-40(51)4)67-63(65-53)46-32-28-44(29-33-46)59-50-24-15-14-23-49(50)58(43-26-30-45(31-27-43)62-64-52-34-25-38(2)35-54(52)66-62)60-56(41-17-8-6-9-18-41)47-21-12-13-22-48(47)57(61(59)60)42-19-10-7-11-20-42/h6-15,17-37,39-40,51H,5,16H2,1-4H3
InChIKeyBZCXEZSXRZHSTL-UHFFFAOYSA-N
XLogP16.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.24
LogP ≤ 516.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

6-methyl-2-[4-[[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]methyl]phenyl]-1,3-benzothiazole
CID 126498869
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
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-ethyl-2-phenyl-1,3-benzothiazole
CID 54858915
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
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-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
N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole
CID 58835374

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(C)C1C=c2nc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nc7ccc(C)cc7s6)cc5)c5c(-c6ccccc6)c6ccccc6c(-c6ccccc6)c45)cc3)sc2=CC1C.
What is the InChIKey of 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?
The InChIKey is BZCXEZSXRZHSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H50N2S2/c1-5-16-39(3)51-37-53-55(36-40(51)4)67-63(65-53)46-32-28-44(29-33-46)59-50-24-15-14-23-49(50)58(43-26-30-45(31-27-43)62-64-52-34-25-38(2)35-54(52)66-62)60-56(41-17-8-6-9-18-41)47-21-12-13-22-48(47)57(61(59)60)42-19-10-7-11-20-42/h6-15,17-37,39-40,51H,5,16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 899.24 g/mol, XLogP of 16.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143449188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).