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

C52H36N6S — CID 144799307

IUPAC2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole
SMILESCc1ccc2c(c1)c1ccccc1n2-c1cc(C2=Nc3ncncc3C2(C)c2ccccc2)c(-c2nc3ccccc3s2)c(-n2c3ccccc3c3cc(C)ccc32)c1
InChIInChI=1S/C52H36N6S/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/h4-30H,1-3H3
InChIKeyLCKSMILIGAWORW-UHFFFAOYSA-N
MW776.97 g/mol
LogP13.00
Rot. Bonds5

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

2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole (PubChem CID 144799307) has the molecular formula C52H36N6S and a molecular weight of 776.97 g/mol. Its IUPAC name is 2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenylpyrrolo[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-phenylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole
PubChem CID144799307
Molecular FormulaC52H36N6S
Molecular Weight776.97 g/mol
Exact Mass776.27
IUPAC Name2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole
SMILESCc1ccc2c(c1)c1ccccc1n2-c1cc(C2=Nc3ncncc3C2(C)c2ccccc2)c(-c2nc3ccccc3s2)c(-n2c3ccccc3c3cc(C)ccc32)c1
InChIInChI=1S/C52H36N6S/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/h4-30H,1-3H3
InChIKeyLCKSMILIGAWORW-UHFFFAOYSA-N
XLogP13.00
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.97
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[5,6-Dimethyl-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]-6-methylquinazoline-2,4-diamine
CID 67889364
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-phenyl-N-[[3-[(4-pyridin-2-ylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 72546290
4-(1,3-benzothiazol-2-yl)-N-[[3-[[4-(3-methylphenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-phenylaniline
CID 72546537
3-ethyl-2-[(E)-2-[9-(4-imidazol-1-ylbutyl)carbazol-3-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
CID 168284131
7-(1,3-Benzothiazol-2-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 172444020
7-[(2-Amino-1,3-benzothiazol-6-yl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 172446074
7-(1,3-Benzothiazol-6-ylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 172454324
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
N-[4-[5-(3-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 90195086
2-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]-N-(4-fluorophenyl)-N-(5-phenylthiophen-2-yl)pyrimidin-5-amine
CID 117976486

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenylpyrrolo[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-phenylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole (CID 144799307) is 2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenylpyrrolo[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-phenylpyrrolo[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-phenylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole is Cc1ccc2c(c1)c1ccccc1n2-c1cc(C2=Nc3ncncc3C2(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-phenylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole?
The InChIKey is LCKSMILIGAWORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N6S/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/h4-30H,1-3H3.
What are the key properties of 2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole?
2-[2,4-bis(3-methylcarbazol-9-yl)-6-(5-methyl-5-phenylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole has a molecular weight of 776.97 g/mol, XLogP of 13.00, 5 rotatable bonds, 0 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-phenylpyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 144799307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).