4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]aniline

C54H35N7S — CID 168765826

IUPAC4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]aniline
SMILESc1ccc(-n2c(-c3ccc(N(c4ccc(-c5ncnc6c5sc5ccccc56)cc4)c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C54H35N7S/c1-3-13-39(14-4-1)60-47-20-10-8-18-45(47)57-53(60)37-25-31-42(32-26-37)59(41-29-23-36(24-30-41)50-52-51(56-35-55-50)44-17-7-12-22-49(44)62-52)43-33-27-38(28-34-43)54-58-46-19-9-11-21-48(46)61(54)40-15-5-2-6-16-40/h1-35H
InChIKeyKBTLAHLFGNWYSE-UHFFFAOYSA-N
MW813.99 g/mol
LogP13.99
Rot. Bonds8

About 4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]aniline

4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]aniline (PubChem CID 168765826) has the molecular formula C54H35N7S and a molecular weight of 813.99 g/mol. Its IUPAC name is 4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]aniline.

Molecular Properties

Compound Name4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]aniline
PubChem CID168765826
Molecular FormulaC54H35N7S
Molecular Weight813.99 g/mol
Exact Mass813.27
IUPAC Name4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]aniline
SMILESc1ccc(-n2c(-c3ccc(N(c4ccc(-c5ncnc6c5sc5ccccc56)cc4)c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C54H35N7S/c1-3-13-39(14-4-1)60-47-20-10-8-18-45(47)57-53(60)37-25-31-42(32-26-37)59(41-29-23-36(24-30-41)50-52-51(56-35-55-50)44-17-7-12-22-49(44)62-52)43-33-27-38(28-34-43)54-58-46-19-9-11-21-48(46)61(54)40-15-5-2-6-16-40/h1-35H
InChIKeyKBTLAHLFGNWYSE-UHFFFAOYSA-N
XLogP13.99
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.99
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159273511
4-phenyl-N-[4-(2-phenylbenzimidazol-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 154031427
N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine
CID 90224307
N,9-diphenyl-N-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-amine
CID 59500875
14-phenyl-11-[4-(2-phenylbenzimidazol-1-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 138513286
N,N-diphenyl-4-[10-[4-(N-phenylanilino)phenyl]-3-[10-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]anthracen-9-yl]aniline
CID 58963329
4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 163796534
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
3-N,3-N,10-N,10-N-tetraphenyl-15-[4-(1-phenylbenzimidazol-2-yl)phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3,10-diamine
CID 90125585
2-[4-(3-benzo[h]quinolin-6-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;6-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]benzo[h]quinoline;6-[3-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[h]quinoline
CID 158292757
N-phenyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]naphthalen-2-amine
CID 90198233
4-[2-[3,5-di(carbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]-N,N-diphenylaniline
CID 164829306

Frequently Asked Questions

What is the IUPAC name of 4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]aniline?
The IUPAC name of 4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]aniline (CID 168765826) is 4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]aniline.
What is the SMILES notation for 4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]aniline?
The canonical SMILES for 4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]aniline is c1ccc(-n2c(-c3ccc(N(c4ccc(-c5ncnc6c5sc5ccccc56)cc4)c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cc3)nc3ccccc32)cc1.
What is the InChIKey of 4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]aniline?
The InChIKey is KBTLAHLFGNWYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N7S/c1-3-13-39(14-4-1)60-47-20-10-8-18-45(47)57-53(60)37-25-31-42(32-26-37)59(41-29-23-36(24-30-41)50-52-51(56-35-55-50)44-17-7-12-22-49(44)62-52)43-33-27-38(28-34-43)54-58-46-19-9-11-21-48(46)61(54)40-15-5-2-6-16-40/h1-35H.
What are the key properties of 4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]aniline?
4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]aniline has a molecular weight of 813.99 g/mol, XLogP of 13.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-([1]benzothiolo[3,2-d]pyrimidin-4-yl)-N,N-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]aniline is sourced from PubChem (CID 168765826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).