benzo[f][1,10]phenanthroline;benzo[h]quinoline;1,3-benzothiazole;bis(1-phenylindole);1H-pyrrolo[2,3-b]pyridine

C71H52N8S — CID 158719975

IUPACbenzo[f][1,10]phenanthroline;benzo[h]quinoline;1,3-benzothiazole;bis(1-phenylindole);1H-pyrrolo[2,3-b]pyridine
SMILESc1ccc(-n2ccc3ccccc32)cc1.c1ccc(-n2ccc3ccccc32)cc1.c1ccc2c(c1)c1cccnc1c1ncccc21.c1ccc2c(c1)ccc1cccnc12.c1ccc2scnc2c1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C16H10N2.2C14H11N.C13H9N.C7H6N2.C7H5NS/c1-2-6-12-11(5-1)13-7-3-9-17-15(13)16-14(12)8-4-10-18-16;2*1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)8-5-9-7/h1-10H;2*1-11H;1-9H;1-5H,(H,8,9);1-5H
InChIKeyIJUGIYCJLZKXLL-UHFFFAOYSA-N
MW1049.32 g/mol
LogP18.44
Rot. Bonds2

About benzo[f][1,10]phenanthroline;benzo[h]quinoline;1,3-benzothiazole;bis(1-phenylindole);1H-pyrrolo[2,3-b]pyridine

benzo[f][1,10]phenanthroline;benzo[h]quinoline;1,3-benzothiazole;bis(1-phenylindole);1H-pyrrolo[2,3-b]pyridine (PubChem CID 158719975) has the molecular formula C71H52N8S and a molecular weight of 1049.32 g/mol. Its IUPAC name is benzo[f][1,10]phenanthroline;benzo[h]quinoline;1,3-benzothiazole;bis(1-phenylindole);1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Namebenzo[f][1,10]phenanthroline;benzo[h]quinoline;1,3-benzothiazole;bis(1-phenylindole);1H-pyrrolo[2,3-b]pyridine
PubChem CID158719975
Molecular FormulaC71H52N8S
Molecular Weight1049.32 g/mol
Exact Mass1048.40
IUPAC Namebenzo[f][1,10]phenanthroline;benzo[h]quinoline;1,3-benzothiazole;bis(1-phenylindole);1H-pyrrolo[2,3-b]pyridine
SMILESc1ccc(-n2ccc3ccccc32)cc1.c1ccc(-n2ccc3ccccc32)cc1.c1ccc2c(c1)c1cccnc1c1ncccc21.c1ccc2c(c1)ccc1cccnc12.c1ccc2scnc2c1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C16H10N2.2C14H11N.C13H9N.C7H6N2.C7H5NS/c1-2-6-12-11(5-1)13-7-3-9-17-15(13)16-14(12)8-4-10-18-16;2*1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)8-5-9-7/h1-10H;2*1-11H;1-9H;1-5H,(H,8,9);1-5H
InChIKeyIJUGIYCJLZKXLL-UHFFFAOYSA-N
XLogP18.44
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.32
LogP ≤ 518.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

benzo[h]quinoline;naphthalene
CID 175017782
CID 87856781
CID 87856781
[1,3]benzothiazolo[4,5-h]quinoline
CID 69275376
beryllium;benzo[h]quinoline;hydride;quinoline
CID 174631089
1-phenylpyrrolo[3,2-b]pyridine;1H-pyrrolo[3,2-b]pyridine
CID 160719187
bromo(trifluoro)methane;1H-pyrrolo[2,3-b]pyridine
CID 174310958
pyridine;1H-pyrrolo[2,3-b]pyridine
CID 137361051
methanethiol;1H-pyrrolo[2,3-b]pyridine
CID 145094604
1,3-benzothiazole;trihydrochloride
CID 162189976
molecular hydrogen;propane;1H-pyrrolo[2,3-b]pyridine
CID 163390123
4,7-di(indol-1-yl)-1,10-phenanthroline
CID 102455108
1,3-benzothiazole;quinoxaline
CID 139508476

Frequently Asked Questions

What is the IUPAC name of benzo[f][1,10]phenanthroline;benzo[h]quinoline;1,3-benzothiazole;bis(1-phenylindole);1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of benzo[f][1,10]phenanthroline;benzo[h]quinoline;1,3-benzothiazole;bis(1-phenylindole);1H-pyrrolo[2,3-b]pyridine (CID 158719975) is benzo[f][1,10]phenanthroline;benzo[h]quinoline;1,3-benzothiazole;bis(1-phenylindole);1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for benzo[f][1,10]phenanthroline;benzo[h]quinoline;1,3-benzothiazole;bis(1-phenylindole);1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for benzo[f][1,10]phenanthroline;benzo[h]quinoline;1,3-benzothiazole;bis(1-phenylindole);1H-pyrrolo[2,3-b]pyridine is c1ccc(-n2ccc3ccccc32)cc1.c1ccc(-n2ccc3ccccc32)cc1.c1ccc2c(c1)c1cccnc1c1ncccc21.c1ccc2c(c1)ccc1cccnc12.c1ccc2scnc2c1.c1cnc2[nH]ccc2c1.
What is the InChIKey of benzo[f][1,10]phenanthroline;benzo[h]quinoline;1,3-benzothiazole;bis(1-phenylindole);1H-pyrrolo[2,3-b]pyridine?
The InChIKey is IJUGIYCJLZKXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2.2C14H11N.C13H9N.C7H6N2.C7H5NS/c1-2-6-12-11(5-1)13-7-3-9-17-15(13)16-14(12)8-4-10-18-16;2*1-2-7-13(8-3-1)15-11-10-12-6-4-5-9-14(12)15;1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12;1-2-6-3-5-9-7(6)8-4-1;1-2-4-7-6(3-1)8-5-9-7/h1-10H;2*1-11H;1-9H;1-5H,(H,8,9);1-5H.
What are the key properties of benzo[f][1,10]phenanthroline;benzo[h]quinoline;1,3-benzothiazole;bis(1-phenylindole);1H-pyrrolo[2,3-b]pyridine?
benzo[f][1,10]phenanthroline;benzo[h]quinoline;1,3-benzothiazole;bis(1-phenylindole);1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1049.32 g/mol, XLogP of 18.44, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[f][1,10]phenanthroline;benzo[h]quinoline;1,3-benzothiazole;bis(1-phenylindole);1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158719975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).