2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole

C52H38N6S — CID 144790575

IUPAC2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole
SMILESCc1ccc2c(c1)c1ccccc1n2-c1cc(C2Nc3ncncc3C2(C)c2ccccc2)c(-c2nc3ccccc3s2)c(-n2c3ccccc3c3cc(C)ccc32)c1
InChIInChI=1S/C52H38N6S/c1-31-21-23-44-37(25-31)35-15-7-10-18-42(35)57(44)34-27-39(49-52(3,33-13-5-4-6-14-33)40-29-53-30-54-50(40)56-49)48(51-55-41-17-9-12-20-47(41)59-51)46(28-34)58-43-19-11-8-16-36(43)38-26-32(2)22-24-45(38)58/h4-30,49H,1-3H3,(H,53,54,56)
InChIKeyVIGAQRQURSNLOI-UHFFFAOYSA-N
MW778.99 g/mol
LogP13.04
Rot. Bonds5

About 2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole

2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole (PubChem CID 144790575) has the molecular formula C52H38N6S and a molecular weight of 778.99 g/mol. Its IUPAC name is 2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole
PubChem CID144790575
Molecular FormulaC52H38N6S
Molecular Weight778.99 g/mol
Exact Mass778.29
IUPAC Name2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole
SMILESCc1ccc2c(c1)c1ccccc1n2-c1cc(C2Nc3ncncc3C2(C)c2ccccc2)c(-c2nc3ccccc3s2)c(-n2c3ccccc3c3cc(C)ccc32)c1
InChIInChI=1S/C52H38N6S/c1-31-21-23-44-37(25-31)35-15-7-10-18-42(35)57(44)34-27-39(49-52(3,33-13-5-4-6-14-33)40-29-53-30-54-50(40)56-49)48(51-55-41-17-9-12-20-47(41)59-51)46(28-34)58-43-19-11-8-16-36(43)38-26-32(2)22-24-45(38)58/h4-30,49H,1-3H3,(H,53,54,56)
InChIKeyVIGAQRQURSNLOI-UHFFFAOYSA-N
XLogP13.04
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.99
LogP ≤ 513.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole with MolForge

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Related Compounds

6-Methyl-N5-(3-(6-(methylamino)pyrimidin-4-yl)pyridin-2-yl)-N1-(2-methylbenzo[d]thiazol-5-yl)isoquinoline-1,5-diamine
CID 24863500
1H-Imidazole-5-methanamine, 1-[(3-amino[1,1'-biphenyl]-4-yl)methyl]-N-[6-(2-benzothiazolyl)[1,1'-biphenyl]-3-yl]-
CID 44157365
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(2-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 44157138
4-(1,3-benzothiazol-2-yl)-3-(2,3-dimethylphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157139
4-(1,3-benzothiazol-2-yl)-3-(2-methylphenyl)-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44158370
4-(1,3-benzothiazol-2-yl)-3-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 72546290
N-[[3-[[4-(2-aminophenyl)phenyl]methyl]imidazol-4-yl]methyl]-4-(1,3-benzothiazol-2-yl)-3-phenylaniline
CID 72546292
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(4-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 72546535
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 72546537
6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-(1-methylpyrrol-2-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70979542
N-[6-(2-methyl-1,3-thiazol-5-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 177371833
N-[6-(1-methylpyrrol-2-yl)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 177371834

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole (CID 144790575) is 2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole is Cc1ccc2c(c1)c1ccccc1n2-c1cc(C2Nc3ncncc3C2(C)c2ccccc2)c(-c2nc3ccccc3s2)c(-n2c3ccccc3c3cc(C)ccc32)c1.
What is the InChIKey of 2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole?
The InChIKey is VIGAQRQURSNLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N6S/c1-31-21-23-44-37(25-31)35-15-7-10-18-42(35)57(44)34-27-39(49-52(3,33-13-5-4-6-14-33)40-29-53-30-54-50(40)56-49)48(51-55-41-17-9-12-20-47(41)59-51)46(28-34)58-43-19-11-8-16-36(43)38-26-32(2)22-24-45(38)58/h4-30,49H,1-3H3,(H,53,54,56).
What are the key properties of 2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole?
2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole has a molecular weight of 778.99 g/mol, XLogP of 13.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenyl-6,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 144790575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).