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

C42H28N2S2 — CID 58932059

IUPAC6-methyl-2-[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
SMILESCc1ccc2nc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nc7ccc(C)cc7s6)cc5)c5ccccc45)cc3)sc2c1
InChIInChI=1S/C42H28N2S2/c1-25-11-21-35-37(23-25)45-41(43-35)29-17-13-27(14-18-29)39-31-7-3-5-9-33(31)40(34-10-6-4-8-32(34)39)28-15-19-30(20-16-28)42-44-36-22-12-26(2)24-38(36)46-42/h3-24H,1-2H3
InChIKeyUBFXCBRNQSHADT-UHFFFAOYSA-N
MW624.83 g/mol
LogP12.50
Rot. Bonds4

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

6-methyl-2-[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole (PubChem CID 58932059) has the molecular formula C42H28N2S2 and a molecular weight of 624.83 g/mol. Its IUPAC name is 6-methyl-2-[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-methyl-2-[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
PubChem CID58932059
Molecular FormulaC42H28N2S2
Molecular Weight624.83 g/mol
Exact Mass624.17
IUPAC Name6-methyl-2-[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole
SMILESCc1ccc2nc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nc7ccc(C)cc7s6)cc5)c5ccccc45)cc3)sc2c1
InChIInChI=1S/C42H28N2S2/c1-25-11-21-35-37(23-25)45-41(43-35)29-17-13-27(14-18-29)39-31-7-3-5-9-33(31)40(34-10-6-4-8-32(34)39)28-15-19-30(20-16-28)42-44-36-22-12-26(2)24-38(36)46-42/h3-24H,1-2H3
InChIKeyUBFXCBRNQSHADT-UHFFFAOYSA-N
XLogP12.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.83
LogP ≤ 512.50
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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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]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]phenyl]-1,3-benzothiazole (CID 58932059) is 6-methyl-2-[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]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]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]phenyl]-1,3-benzothiazole is Cc1ccc2nc(-c3ccc(-c4c5ccccc5c(-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]phenyl]-1,3-benzothiazole?
The InChIKey is UBFXCBRNQSHADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2S2/c1-25-11-21-35-37(23-25)45-41(43-35)29-17-13-27(14-18-29)39-31-7-3-5-9-33(31)40(34-10-6-4-8-32(34)39)28-15-19-30(20-16-28)42-44-36-22-12-26(2)24-38(36)46-42/h3-24H,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]phenyl]-1,3-benzothiazole?
6-methyl-2-[4-[10-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]phenyl]-1,3-benzothiazole has a molecular weight of 624.83 g/mol, XLogP of 12.50, 4 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]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 58932059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).