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

C48H27N9 — CID 58803374

IUPAC2-[3,5-bis(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)phenyl]-3H-pyrrolo[3,2-f][1,7]phenanthroline
SMILESc1cnc2c(c1)c1c(c3ncccc32)N=C(c2cc(C3=Nc4c(c5cccnc5c5cccnc45)C3)cc(C3=Nc4c(c5cccnc5c5cccnc45)C3)c2)C1
InChIInChI=1S/C48H27N9/c1-7-28-34-22-37(55-46(34)43-31(10-4-16-52-43)40(28)49-13-1)25-19-26(38-23-35-29-8-2-14-50-41(29)32-11-5-17-53-44(32)47(35)56-38)21-27(20-25)39-24-36-30-9-3-15-51-42(30)33-12-6-18-54-45(33)48(36)57-39/h1-21H,22-24H2
InChIKeyDXCVRHLUSHNMCJ-UHFFFAOYSA-N
MW729.81 g/mol
LogP10.01
Rot. Bonds3

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

2-[3,5-bis(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)phenyl]-3H-pyrrolo[3,2-f][1,7]phenanthroline (PubChem CID 58803374) has the molecular formula C48H27N9 and a molecular weight of 729.81 g/mol. Its IUPAC name is 2-[3,5-bis(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)phenyl]-3H-pyrrolo[3,2-f][1,7]phenanthroline.

Molecular Properties

Compound Name2-[3,5-bis(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)phenyl]-3H-pyrrolo[3,2-f][1,7]phenanthroline
PubChem CID58803374
Molecular FormulaC48H27N9
Molecular Weight729.81 g/mol
Exact Mass729.24
IUPAC Name2-[3,5-bis(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)phenyl]-3H-pyrrolo[3,2-f][1,7]phenanthroline
SMILESc1cnc2c(c1)c1c(c3ncccc32)N=C(c2cc(C3=Nc4c(c5cccnc5c5cccnc45)C3)cc(C3=Nc4c(c5cccnc5c5cccnc45)C3)c2)C1
InChIInChI=1S/C48H27N9/c1-7-28-34-22-37(55-46(34)43-31(10-4-16-52-43)40(28)49-13-1)25-19-26(38-23-35-29-8-2-14-50-41(29)32-11-5-17-53-44(32)47(35)56-38)21-27(20-25)39-24-36-30-9-3-15-51-42(30)33-12-6-18-54-45(33)48(36)57-39/h1-21H,22-24H2
InChIKeyDXCVRHLUSHNMCJ-UHFFFAOYSA-N
XLogP10.01
TPSA114.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.81
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)phenyl]-3H-pyrrolo[3,2-f][1,7]phenanthroline?
The IUPAC name of 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) is 2-[3,5-bis(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)phenyl]-3H-pyrrolo[3,2-f][1,7]phenanthroline.
What is the SMILES notation for 2-[3,5-bis(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)phenyl]-3H-pyrrolo[3,2-f][1,7]phenanthroline?
The canonical SMILES for 2-[3,5-bis(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)phenyl]-3H-pyrrolo[3,2-f][1,7]phenanthroline is c1cnc2c(c1)c1c(c3ncccc32)N=C(c2cc(C3=Nc4c(c5cccnc5c5cccnc45)C3)cc(C3=Nc4c(c5cccnc5c5cccnc45)C3)c2)C1.
What is the InChIKey of 2-[3,5-bis(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)phenyl]-3H-pyrrolo[3,2-f][1,7]phenanthroline?
The InChIKey is DXCVRHLUSHNMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N9/c1-7-28-34-22-37(55-46(34)43-31(10-4-16-52-43)40(28)49-13-1)25-19-26(38-23-35-29-8-2-14-50-41(29)32-11-5-17-53-44(32)47(35)56-38)21-27(20-25)39-24-36-30-9-3-15-51-42(30)33-12-6-18-54-45(33)48(36)57-39/h1-21H,22-24H2.
What are the key properties of 2-[3,5-bis(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)phenyl]-3H-pyrrolo[3,2-f][1,7]phenanthroline?
2-[3,5-bis(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)phenyl]-3H-pyrrolo[3,2-f][1,7]phenanthroline has a molecular weight of 729.81 g/mol, XLogP of 10.01, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)phenyl]-3H-pyrrolo[3,2-f][1,7]phenanthroline is sourced from PubChem (CID 58803374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).