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

C42H24N6 — CID 58803383

IUPAC2-[5-(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)anthracen-1-yl]-3H-pyrrolo[3,2-f][1,7]phenanthroline
SMILESc1cc(C2=Nc3c(c4cccnc4c4cccnc34)C2)c2cc3cccc(C4=Nc5c(c6cccnc6c6cccnc56)C4)c3cc2c1
InChIInChI=1S/C42H24N6/c1-7-23-19-32-24(8-2-10-26(32)36-22-34-28-12-4-16-44-38(28)30-14-6-18-46-40(30)42(34)48-36)20-31(23)25(9-1)35-21-33-27-11-3-15-43-37(27)29-13-5-17-45-39(29)41(33)47-35/h1-20H,21-22H2
InChIKeyWSMORFFJFPNXMM-UHFFFAOYSA-N
MW612.70 g/mol
LogP9.54
Rot. Bonds2

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

2-[5-(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)anthracen-1-yl]-3H-pyrrolo[3,2-f][1,7]phenanthroline (PubChem CID 58803383) has the molecular formula C42H24N6 and a molecular weight of 612.70 g/mol. Its IUPAC name is 2-[5-(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)anthracen-1-yl]-3H-pyrrolo[3,2-f][1,7]phenanthroline.

Molecular Properties

Compound Name2-[5-(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)anthracen-1-yl]-3H-pyrrolo[3,2-f][1,7]phenanthroline
PubChem CID58803383
Molecular FormulaC42H24N6
Molecular Weight612.70 g/mol
Exact Mass612.21
IUPAC Name2-[5-(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)anthracen-1-yl]-3H-pyrrolo[3,2-f][1,7]phenanthroline
SMILESc1cc(C2=Nc3c(c4cccnc4c4cccnc34)C2)c2cc3cccc(C4=Nc5c(c6cccnc6c6cccnc56)C4)c3cc2c1
InChIInChI=1S/C42H24N6/c1-7-23-19-32-24(8-2-10-26(32)36-22-34-28-12-4-16-44-38(28)30-14-6-18-46-40(30)42(34)48-36)20-31(23)25(9-1)35-21-33-27-11-3-15-43-37(27)29-13-5-17-45-39(29)41(33)47-35/h1-20H,21-22H2
InChIKeyWSMORFFJFPNXMM-UHFFFAOYSA-N
XLogP9.54
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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-(9,9-dimethylfluoren-2-yl)-3H-pyrrolo[3,2-f][1,7]phenanthroline
CID 58803381
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
2-(5-bromo-1H-indol-3-yl)-3H-pyrrolo[2,3-f][1,10]phenanthroline
CID 157451261
6,12-di(phenanthren-9-yl)quinolino[8,7-h]quinoline
CID 88544757
naphtho[2,3-f][1,10]phenanthroline
CID 15381524
6-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene-10,11-dicarbonitrile
CID 139436457
3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene-10,11-dicarbonitrile
CID 139436354
2-[4-(trifluoromethyl)phenyl]-3H-pyrrolo[2,3-f][1,10]phenanthroline
CID 159585735
8-(12,16-diphenyl-18-quinolin-8-yl-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenyl)quinoline
CID 144854633
methane;3,9,12,18-tetrazaheptacyclo[18.7.1.02,19.04,17.05,10.011,16.024,28]octacosa-1(27),2,4(17),5(10),6,8,11(16),12,14,18,20,22,24(28),25-tetradecaene
CID 157448357
8-[4-[3,5-di(anthracen-1-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]quinoline
CID 153466143

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)anthracen-1-yl]-3H-pyrrolo[3,2-f][1,7]phenanthroline?
The IUPAC name of 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) is 2-[5-(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)anthracen-1-yl]-3H-pyrrolo[3,2-f][1,7]phenanthroline.
What is the SMILES notation for 2-[5-(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)anthracen-1-yl]-3H-pyrrolo[3,2-f][1,7]phenanthroline?
The canonical SMILES for 2-[5-(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)anthracen-1-yl]-3H-pyrrolo[3,2-f][1,7]phenanthroline is c1cc(C2=Nc3c(c4cccnc4c4cccnc34)C2)c2cc3cccc(C4=Nc5c(c6cccnc6c6cccnc56)C4)c3cc2c1.
What is the InChIKey of 2-[5-(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)anthracen-1-yl]-3H-pyrrolo[3,2-f][1,7]phenanthroline?
The InChIKey is WSMORFFJFPNXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6/c1-7-23-19-32-24(8-2-10-26(32)36-22-34-28-12-4-16-44-38(28)30-14-6-18-46-40(30)42(34)48-36)20-31(23)25(9-1)35-21-33-27-11-3-15-43-37(27)29-13-5-17-45-39(29)41(33)47-35/h1-20H,21-22H2.
What are the key properties of 2-[5-(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)anthracen-1-yl]-3H-pyrrolo[3,2-f][1,7]phenanthroline?
2-[5-(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)anthracen-1-yl]-3H-pyrrolo[3,2-f][1,7]phenanthroline has a molecular weight of 612.70 g/mol, XLogP of 9.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3H-pyrrolo[3,2-f][1,7]phenanthrolin-2-yl)anthracen-1-yl]-3H-pyrrolo[3,2-f][1,7]phenanthroline is sourced from PubChem (CID 58803383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).