3-fluoro-5-[5-(2-phenanthren-2-yl-6-pyridin-4-yl-4-pyridinyl)-2-pyridinyl]pyrido[3,2-b]indole

C40H24FN5 — CID 59609461

IUPAC3-fluoro-5-[5-(2-phenanthren-2-yl-6-pyridin-4-yl-4-pyridinyl)-2-pyridinyl]pyrido[3,2-b]indole
SMILESFc1cnc2c3ccccc3n(-c3ccc(-c4cc(-c5ccncc5)nc(-c5ccc6c(ccc7ccccc76)c5)c4)cn3)c2c1
InChIInChI=1S/C40H24FN5/c41-31-22-38-40(44-24-31)34-7-3-4-8-37(34)46(38)39-14-12-29(23-43-39)30-20-35(26-15-17-42-18-16-26)45-36(21-30)28-11-13-33-27(19-28)10-9-25-5-1-2-6-32(25)33/h1-24H
InChIKeyNBOKHUDEKFUZFX-UHFFFAOYSA-N
MW593.67 g/mol
LogP9.81
Rot. Bonds4

About 3-fluoro-5-[5-(2-phenanthren-2-yl-6-pyridin-4-yl-4-pyridinyl)-2-pyridinyl]pyrido[3,2-b]indole

3-fluoro-5-[5-(2-phenanthren-2-yl-6-pyridin-4-yl-4-pyridinyl)-2-pyridinyl]pyrido[3,2-b]indole (PubChem CID 59609461) has the molecular formula C40H24FN5 and a molecular weight of 593.67 g/mol. Its IUPAC name is 3-fluoro-5-[5-(2-phenanthren-2-yl-6-pyridin-4-yl-4-pyridinyl)-2-pyridinyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name3-fluoro-5-[5-(2-phenanthren-2-yl-6-pyridin-4-yl-4-pyridinyl)-2-pyridinyl]pyrido[3,2-b]indole
PubChem CID59609461
Molecular FormulaC40H24FN5
Molecular Weight593.67 g/mol
Exact Mass593.20
IUPAC Name3-fluoro-5-[5-(2-phenanthren-2-yl-6-pyridin-4-yl-4-pyridinyl)-2-pyridinyl]pyrido[3,2-b]indole
SMILESFc1cnc2c3ccccc3n(-c3ccc(-c4cc(-c5ccncc5)nc(-c5ccc6c(ccc7ccccc76)c5)c4)cn3)c2c1
InChIInChI=1S/C40H24FN5/c41-31-22-38-40(44-24-31)34-7-3-4-8-37(34)46(38)39-14-12-29(23-43-39)30-20-35(26-15-17-42-18-16-26)45-36(21-30)28-11-13-33-27(19-28)10-9-25-5-1-2-6-32(25)33/h1-24H
InChIKeyNBOKHUDEKFUZFX-UHFFFAOYSA-N
XLogP9.81
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-fluoro-5-[5-(2-phenanthren-2-yl-6-pyridin-4-yl-4-pyridinyl)-2-pyridinyl]pyrido[3,2-b]indole?
The IUPAC name of 3-fluoro-5-[5-(2-phenanthren-2-yl-6-pyridin-4-yl-4-pyridinyl)-2-pyridinyl]pyrido[3,2-b]indole (CID 59609461) is 3-fluoro-5-[5-(2-phenanthren-2-yl-6-pyridin-4-yl-4-pyridinyl)-2-pyridinyl]pyrido[3,2-b]indole.
What is the SMILES notation for 3-fluoro-5-[5-(2-phenanthren-2-yl-6-pyridin-4-yl-4-pyridinyl)-2-pyridinyl]pyrido[3,2-b]indole?
The canonical SMILES for 3-fluoro-5-[5-(2-phenanthren-2-yl-6-pyridin-4-yl-4-pyridinyl)-2-pyridinyl]pyrido[3,2-b]indole is Fc1cnc2c3ccccc3n(-c3ccc(-c4cc(-c5ccncc5)nc(-c5ccc6c(ccc7ccccc76)c5)c4)cn3)c2c1.
What is the InChIKey of 3-fluoro-5-[5-(2-phenanthren-2-yl-6-pyridin-4-yl-4-pyridinyl)-2-pyridinyl]pyrido[3,2-b]indole?
The InChIKey is NBOKHUDEKFUZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24FN5/c41-31-22-38-40(44-24-31)34-7-3-4-8-37(34)46(38)39-14-12-29(23-43-39)30-20-35(26-15-17-42-18-16-26)45-36(21-30)28-11-13-33-27(19-28)10-9-25-5-1-2-6-32(25)33/h1-24H.
What are the key properties of 3-fluoro-5-[5-(2-phenanthren-2-yl-6-pyridin-4-yl-4-pyridinyl)-2-pyridinyl]pyrido[3,2-b]indole?
3-fluoro-5-[5-(2-phenanthren-2-yl-6-pyridin-4-yl-4-pyridinyl)-2-pyridinyl]pyrido[3,2-b]indole has a molecular weight of 593.67 g/mol, XLogP of 9.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[5-(2-phenanthren-2-yl-6-pyridin-4-yl-4-pyridinyl)-2-pyridinyl]pyrido[3,2-b]indole is sourced from PubChem (CID 59609461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).