2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole

C42H29NS — CID 59196632

IUPAC2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4nc5ccccc5s4)c4ccc(-c5ccccc5)cc34)cccc21
InChIInChI=1S/C42H29NS/c1-42(2)34-19-9-8-17-31(34)39-32(18-12-20-35(39)42)38-28-15-6-7-16-29(28)40(41-43-36-21-10-11-22-37(36)44-41)30-24-23-27(25-33(30)38)26-13-4-3-5-14-26/h3-25H,1-2H3
InChIKeyCGKBHBFOQUFDIR-UHFFFAOYSA-N
MW579.77 g/mol
LogP11.91
Rot. Bonds3

About 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole

2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole (PubChem CID 59196632) has the molecular formula C42H29NS and a molecular weight of 579.77 g/mol. Its IUPAC name is 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole
PubChem CID59196632
Molecular FormulaC42H29NS
Molecular Weight579.77 g/mol
Exact Mass579.20
IUPAC Name2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4nc5ccccc5s4)c4ccc(-c5ccccc5)cc34)cccc21
InChIInChI=1S/C42H29NS/c1-42(2)34-19-9-8-17-31(34)39-32(18-12-20-35(39)42)38-28-15-6-7-16-29(28)40(41-43-36-21-10-11-22-37(36)44-41)30-24-23-27(25-33(30)38)26-13-4-3-5-14-26/h3-25H,1-2H3
InChIKeyCGKBHBFOQUFDIR-UHFFFAOYSA-N
XLogP11.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]phenyl]-1,3-benzothiazole
CID 59194788
9-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]acridine
CID 59196514
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-[10-(9,9-dimethylfluoren-3-yl)-3-naphthalen-2-ylanthracen-9-yl]-1,3-benzothiazole
CID 59194958
9-(9,9-dimethylfluoren-4-yl)-2-methyl-10-(4-phenylphenyl)anthracene
CID 59196543
9-(9,9-dimethylfluoren-4-yl)-10-(2-naphthalen-2-ylphenyl)-2-phenylanthracene
CID 59196370
9-(9,9-dimethylfluoren-4-yl)-2-naphthalen-2-yl-10-[4-(10-phenylanthracen-9-yl)phenyl]anthracene
CID 59196441
2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole
CID 59195314
2-(10,10-dimethyl-14-phenanthren-9-yl-21-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaenyl)-1,3-benzothiazole
CID 58411739
10-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]benzo[g]isoquinoline
CID 59196564
2-[4-[10-(3,5-diphenylphenyl)-9-phenylanthracen-2-yl]phenyl]-1,3-benzothiazole
CID 129257154
3-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]pyridine
CID 59195576

Frequently Asked Questions

What is the IUPAC name of 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole?
The IUPAC name of 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole (CID 59196632) is 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole is CC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4nc5ccccc5s4)c4ccc(-c5ccccc5)cc34)cccc21.
What is the InChIKey of 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole?
The InChIKey is CGKBHBFOQUFDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29NS/c1-42(2)34-19-9-8-17-31(34)39-32(18-12-20-35(39)42)38-28-15-6-7-16-29(28)40(41-43-36-21-10-11-22-37(36)44-41)30-24-23-27(25-33(30)38)26-13-4-3-5-14-26/h3-25H,1-2H3.
What are the key properties of 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole?
2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole has a molecular weight of 579.77 g/mol, XLogP of 11.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]-1,3-benzothiazole is sourced from PubChem (CID 59196632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).