5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine

C22H18N2 — CID 1202976

IUPAC5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine
SMILESc1ccc2c(c1)ccc1nc(-c3ccncc3)c3c(c12)CCCC3
InChIInChI=1S/C22H18N2/c1-2-6-17-15(5-1)9-10-20-21(17)18-7-3-4-8-19(18)22(24-20)16-11-13-23-14-12-16/h1-2,5-6,9-14H,3-4,7-8H2
InChIKeyTWPKELQANXDRKB-UHFFFAOYSA-N
MW310.40 g/mol
LogP5.33
Rot. Bonds1

About 5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine

5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine (PubChem CID 1202976) has the molecular formula C22H18N2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine.

Molecular Properties

Compound Name5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine
PubChem CID1202976
Molecular FormulaC22H18N2
Molecular Weight310.40 g/mol
Exact Mass310.15
IUPAC Name5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine
SMILESc1ccc2c(c1)ccc1nc(-c3ccncc3)c3c(c12)CCCC3
InChIInChI=1S/C22H18N2/c1-2-6-17-15(5-1)9-10-20-21(17)18-7-3-4-8-19(18)22(24-20)16-11-13-23-14-12-16/h1-2,5-6,9-14H,3-4,7-8H2
InChIKeyTWPKELQANXDRKB-UHFFFAOYSA-N
XLogP5.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.40
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine?
The IUPAC name of 5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine (CID 1202976) is 5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine.
What is the SMILES notation for 5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine?
The canonical SMILES for 5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine is c1ccc2c(c1)ccc1nc(-c3ccncc3)c3c(c12)CCCC3.
What is the InChIKey of 5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine?
The InChIKey is TWPKELQANXDRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2/c1-2-6-17-15(5-1)9-10-20-21(17)18-7-3-4-8-19(18)22(24-20)16-11-13-23-14-12-16/h1-2,5-6,9-14H,3-4,7-8H2.
What are the key properties of 5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine?
5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine has a molecular weight of 310.40 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-yl-1,2,3,4-tetrahydrobenzo[a]phenanthridine is sourced from PubChem (CID 1202976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).