5-[6-[6-(dipyridin-3-ylamino)-3-pyridinyl]pyren-1-yl]-N,N-dipyridin-3-ylpyridin-2-amine

C46H30N8 — CID 121277747

IUPAC5-[6-[6-(dipyridin-3-ylamino)-3-pyridinyl]pyren-1-yl]-N,N-dipyridin-3-ylpyridin-2-amine
SMILESc1cncc(N(c2cccnc2)c2ccc(-c3ccc4ccc5c(-c6ccc(N(c7cccnc7)c7cccnc7)nc6)ccc6ccc3c4c65)cn2)c1
InChIInChI=1S/C46H30N8/c1-5-35(27-47-21-1)53(36-6-2-22-48-28-36)43-19-13-33(25-51-43)39-15-9-31-12-18-42-40(16-10-32-11-17-41(39)45(31)46(32)42)34-14-20-44(52-26-34)54(37-7-3-23-49-29-37)38-8-4-24-50-30-38/h1-30H
InChIKeyVZGXJHMEVNEOQC-UHFFFAOYSA-N
MW694.80 g/mol
LogP11.23
Rot. Bonds8

About 5-[6-[6-(dipyridin-3-ylamino)-3-pyridinyl]pyren-1-yl]-N,N-dipyridin-3-ylpyridin-2-amine

5-[6-[6-(dipyridin-3-ylamino)-3-pyridinyl]pyren-1-yl]-N,N-dipyridin-3-ylpyridin-2-amine (PubChem CID 121277747) has the molecular formula C46H30N8 and a molecular weight of 694.80 g/mol. Its IUPAC name is 5-[6-[6-(dipyridin-3-ylamino)-3-pyridinyl]pyren-1-yl]-N,N-dipyridin-3-ylpyridin-2-amine.

Molecular Properties

Compound Name5-[6-[6-(dipyridin-3-ylamino)-3-pyridinyl]pyren-1-yl]-N,N-dipyridin-3-ylpyridin-2-amine
PubChem CID121277747
Molecular FormulaC46H30N8
Molecular Weight694.80 g/mol
Exact Mass694.26
IUPAC Name5-[6-[6-(dipyridin-3-ylamino)-3-pyridinyl]pyren-1-yl]-N,N-dipyridin-3-ylpyridin-2-amine
SMILESc1cncc(N(c2cccnc2)c2ccc(-c3ccc4ccc5c(-c6ccc(N(c7cccnc7)c7cccnc7)nc6)ccc6ccc3c4c65)cn2)c1
InChIInChI=1S/C46H30N8/c1-5-35(27-47-21-1)53(36-6-2-22-48-28-36)43-19-13-33(25-51-43)39-15-9-31-12-18-42-40(16-10-32-11-17-41(39)45(31)46(32)42)34-14-20-44(52-26-34)54(37-7-3-23-49-29-37)38-8-4-24-50-30-38/h1-30H
InChIKeyVZGXJHMEVNEOQC-UHFFFAOYSA-N
XLogP11.23
TPSA83.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.80
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-[6-[6-(dipyridin-3-ylamino)-3-pyridinyl]pyren-1-yl]-N,N-dipyridin-3-ylpyridin-2-amine?
The IUPAC name of 5-[6-[6-(dipyridin-3-ylamino)-3-pyridinyl]pyren-1-yl]-N,N-dipyridin-3-ylpyridin-2-amine (CID 121277747) is 5-[6-[6-(dipyridin-3-ylamino)-3-pyridinyl]pyren-1-yl]-N,N-dipyridin-3-ylpyridin-2-amine.
What is the SMILES notation for 5-[6-[6-(dipyridin-3-ylamino)-3-pyridinyl]pyren-1-yl]-N,N-dipyridin-3-ylpyridin-2-amine?
The canonical SMILES for 5-[6-[6-(dipyridin-3-ylamino)-3-pyridinyl]pyren-1-yl]-N,N-dipyridin-3-ylpyridin-2-amine is c1cncc(N(c2cccnc2)c2ccc(-c3ccc4ccc5c(-c6ccc(N(c7cccnc7)c7cccnc7)nc6)ccc6ccc3c4c65)cn2)c1.
What is the InChIKey of 5-[6-[6-(dipyridin-3-ylamino)-3-pyridinyl]pyren-1-yl]-N,N-dipyridin-3-ylpyridin-2-amine?
The InChIKey is VZGXJHMEVNEOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N8/c1-5-35(27-47-21-1)53(36-6-2-22-48-28-36)43-19-13-33(25-51-43)39-15-9-31-12-18-42-40(16-10-32-11-17-41(39)45(31)46(32)42)34-14-20-44(52-26-34)54(37-7-3-23-49-29-37)38-8-4-24-50-30-38/h1-30H.
What are the key properties of 5-[6-[6-(dipyridin-3-ylamino)-3-pyridinyl]pyren-1-yl]-N,N-dipyridin-3-ylpyridin-2-amine?
5-[6-[6-(dipyridin-3-ylamino)-3-pyridinyl]pyren-1-yl]-N,N-dipyridin-3-ylpyridin-2-amine has a molecular weight of 694.80 g/mol, XLogP of 11.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-(dipyridin-3-ylamino)-3-pyridinyl]pyren-1-yl]-N,N-dipyridin-3-ylpyridin-2-amine is sourced from PubChem (CID 121277747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).