2-[4,6-bis(3H-pyrrolo[3,2-f][4,7]phenanthrolin-2-yl)-1,3,5-triazin-2-yl]-3H-pyrrolo[3,2-f][4,7]phenanthroline

C45H24N12 — CID 58803367

IUPAC2-[4,6-bis(3H-pyrrolo[3,2-f][4,7]phenanthrolin-2-yl)-1,3,5-triazin-2-yl]-3H-pyrrolo[3,2-f][4,7]phenanthroline
SMILESc1cnc2c3c(c4ncccc4c2c1)N=C(c1nc(C2=Nc4c(c5ncccc5c5cccnc45)C2)nc(C2=Nc4c(c5ncccc5c5cccnc45)C2)n1)C3
InChIInChI=1S/C45H24N12/c1-7-22-25-10-4-16-49-37(25)40-28(34(22)46-13-1)19-31(52-40)43-55-44(32-20-29-35-23(8-2-14-47-35)26-11-5-17-50-38(26)41(29)53-32)57-45(56-43)33-21-30-36-24(9-3-15-48-36)27-12-6-18-51-39(27)42(30)54-33/h1-18H,19-21H2
InChIKeyINRARXKVQJWUFI-UHFFFAOYSA-N
MW732.77 g/mol
LogP8.19
Rot. Bonds3

About 2-[4,6-bis(3H-pyrrolo[3,2-f][4,7]phenanthrolin-2-yl)-1,3,5-triazin-2-yl]-3H-pyrrolo[3,2-f][4,7]phenanthroline

2-[4,6-bis(3H-pyrrolo[3,2-f][4,7]phenanthrolin-2-yl)-1,3,5-triazin-2-yl]-3H-pyrrolo[3,2-f][4,7]phenanthroline (PubChem CID 58803367) has the molecular formula C45H24N12 and a molecular weight of 732.77 g/mol. Its IUPAC name is 2-[4,6-bis(3H-pyrrolo[3,2-f][4,7]phenanthrolin-2-yl)-1,3,5-triazin-2-yl]-3H-pyrrolo[3,2-f][4,7]phenanthroline.

Molecular Properties

Compound Name2-[4,6-bis(3H-pyrrolo[3,2-f][4,7]phenanthrolin-2-yl)-1,3,5-triazin-2-yl]-3H-pyrrolo[3,2-f][4,7]phenanthroline
PubChem CID58803367
Molecular FormulaC45H24N12
Molecular Weight732.77 g/mol
Exact Mass732.22
IUPAC Name2-[4,6-bis(3H-pyrrolo[3,2-f][4,7]phenanthrolin-2-yl)-1,3,5-triazin-2-yl]-3H-pyrrolo[3,2-f][4,7]phenanthroline
SMILESc1cnc2c3c(c4ncccc4c2c1)N=C(c1nc(C2=Nc4c(c5ncccc5c5cccnc45)C2)nc(C2=Nc4c(c5ncccc5c5cccnc45)C2)n1)C3
InChIInChI=1S/C45H24N12/c1-7-22-25-10-4-16-49-37(25)40-28(34(22)46-13-1)19-31(52-40)43-55-44(32-20-29-35-23(8-2-14-47-35)26-11-5-17-50-38(26)41(29)53-32)57-45(56-43)33-21-30-36-24(9-3-15-48-36)27-12-6-18-51-39(27)42(30)54-33/h1-18H,19-21H2
InChIKeyINRARXKVQJWUFI-UHFFFAOYSA-N
XLogP8.19
TPSA153.09 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.77
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)phenyl]-3H-pyrrolo[3,2-f][1,7]phenanthroline
CID 58803374
2-[5-(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)anthracen-1-yl]-3H-pyrrolo[3,2-f][1,7]phenanthroline
CID 58803383
2,3-dimethylpyrazino[2,3-f][4,7]phenanthroline
CID 11425448
2-[4-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-f][1,10]phenanthroline
CID 159585735
N,N-dimethyl-4-(3H-pyrrolo[2,3-f][1,10]phenanthrolin-2-yl)aniline
CID 159031768
2-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline
CID 58803381
naphtho[2,3-f][1,10]phenanthroline
CID 15381524
2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline
CID 157451261
3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene
CID 122642394
azanide;2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;ruthenium
CID 164779457
2-(1-hydroxy-2-phenylindol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline
CID 160807546
pyrazino[2,3-f][4,7]phenanthroline-2,3-dicarbonitrile
CID 624748

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(3H-pyrrolo[3,2-f][4,7]phenanthrolin-2-yl)-1,3,5-triazin-2-yl]-3H-pyrrolo[3,2-f][4,7]phenanthroline?
The IUPAC name of 2-[4,6-bis(3H-pyrrolo[3,2-f][4,7]phenanthrolin-2-yl)-1,3,5-triazin-2-yl]-3H-pyrrolo[3,2-f][4,7]phenanthroline (CID 58803367) is 2-[4,6-bis(3H-pyrrolo[3,2-f][4,7]phenanthrolin-2-yl)-1,3,5-triazin-2-yl]-3H-pyrrolo[3,2-f][4,7]phenanthroline.
What is the SMILES notation for 2-[4,6-bis(3H-pyrrolo[3,2-f][4,7]phenanthrolin-2-yl)-1,3,5-triazin-2-yl]-3H-pyrrolo[3,2-f][4,7]phenanthroline?
The canonical SMILES for 2-[4,6-bis(3H-pyrrolo[3,2-f][4,7]phenanthrolin-2-yl)-1,3,5-triazin-2-yl]-3H-pyrrolo[3,2-f][4,7]phenanthroline is c1cnc2c3c(c4ncccc4c2c1)N=C(c1nc(C2=Nc4c(c5ncccc5c5cccnc45)C2)nc(C2=Nc4c(c5ncccc5c5cccnc45)C2)n1)C3.
What is the InChIKey of 2-[4,6-bis(3H-pyrrolo[3,2-f][4,7]phenanthrolin-2-yl)-1,3,5-triazin-2-yl]-3H-pyrrolo[3,2-f][4,7]phenanthroline?
The InChIKey is INRARXKVQJWUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H24N12/c1-7-22-25-10-4-16-49-37(25)40-28(34(22)46-13-1)19-31(52-40)43-55-44(32-20-29-35-23(8-2-14-47-35)26-11-5-17-50-38(26)41(29)53-32)57-45(56-43)33-21-30-36-24(9-3-15-48-36)27-12-6-18-51-39(27)42(30)54-33/h1-18H,19-21H2.
What are the key properties of 2-[4,6-bis(3H-pyrrolo[3,2-f][4,7]phenanthrolin-2-yl)-1,3,5-triazin-2-yl]-3H-pyrrolo[3,2-f][4,7]phenanthroline?
2-[4,6-bis(3H-pyrrolo[3,2-f][4,7]phenanthrolin-2-yl)-1,3,5-triazin-2-yl]-3H-pyrrolo[3,2-f][4,7]phenanthroline has a molecular weight of 732.77 g/mol, XLogP of 8.19, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(3H-pyrrolo[3,2-f][4,7]phenanthrolin-2-yl)-1,3,5-triazin-2-yl]-3H-pyrrolo[3,2-f][4,7]phenanthroline is sourced from PubChem (CID 58803367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).