7,12-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[j]phenanthridine

C45H27N9 — CID 59183179

IUPAC7,12-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[j]phenanthridine
SMILESc1ccc2c(c1)ncc1c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c3ccccc3c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c12
InChIInChI=1S/C45H27N9/c1-2-6-33-32(5-1)41(39-25-37(28-9-17-46-18-10-28)51-44(53-39)30-13-21-48-22-14-30)35-27-50-36-8-4-3-7-34(36)42(35)43(33)40-26-38(29-11-19-47-20-12-29)52-45(54-40)31-15-23-49-24-16-31/h1-27H
InChIKeyGOEHANYDZIRJOG-UHFFFAOYSA-N
MW693.77 g/mol
LogP9.70
Rot. Bonds6

About 7,12-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[j]phenanthridine

7,12-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[j]phenanthridine (PubChem CID 59183179) has the molecular formula C45H27N9 and a molecular weight of 693.77 g/mol. Its IUPAC name is 7,12-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[j]phenanthridine.

Molecular Properties

Compound Name7,12-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[j]phenanthridine
PubChem CID59183179
Molecular FormulaC45H27N9
Molecular Weight693.77 g/mol
Exact Mass693.24
IUPAC Name7,12-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[j]phenanthridine
SMILESc1ccc2c(c1)ncc1c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c3ccccc3c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c12
InChIInChI=1S/C45H27N9/c1-2-6-33-32(5-1)41(39-25-37(28-9-17-46-18-10-28)51-44(53-39)30-13-21-48-22-14-30)35-27-50-36-8-4-3-7-34(36)42(35)43(33)40-26-38(29-11-19-47-20-12-29)52-45(54-40)31-15-23-49-24-16-31/h1-27H
InChIKeyGOEHANYDZIRJOG-UHFFFAOYSA-N
XLogP9.70
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.77
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 7,12-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[j]phenanthridine?
The IUPAC name of 7,12-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[j]phenanthridine (CID 59183179) is 7,12-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[j]phenanthridine.
What is the SMILES notation for 7,12-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[j]phenanthridine?
The canonical SMILES for 7,12-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[j]phenanthridine is c1ccc2c(c1)ncc1c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c3ccccc3c(-c3cc(-c4ccncc4)nc(-c4ccncc4)n3)c12.
What is the InChIKey of 7,12-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[j]phenanthridine?
The InChIKey is GOEHANYDZIRJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N9/c1-2-6-33-32(5-1)41(39-25-37(28-9-17-46-18-10-28)51-44(53-39)30-13-21-48-22-14-30)35-27-50-36-8-4-3-7-34(36)42(35)43(33)40-26-38(29-11-19-47-20-12-29)52-45(54-40)31-15-23-49-24-16-31/h1-27H.
What are the key properties of 7,12-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[j]phenanthridine?
7,12-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[j]phenanthridine has a molecular weight of 693.77 g/mol, XLogP of 9.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-bis(2,6-dipyridin-4-ylpyrimidin-4-yl)benzo[j]phenanthridine is sourced from PubChem (CID 59183179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).