9-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7-fluoropyrido[3,4-b]indole

C45H27FN2 — CID 58351531

IUPAC9-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7-fluoropyrido[3,4-b]indole
SMILESFc1ccc2c3ccncc3n(-c3ccc4c(-c5cccc6ccccc56)c5ccccc5c(-c5cccc6ccccc56)c4c3)c2c1
InChIInChI=1S/C45H27FN2/c46-30-19-21-34-35-23-24-47-27-43(35)48(42(34)25-30)31-20-22-40-41(26-31)45(37-18-8-12-29-10-2-4-14-33(29)37)39-16-6-5-15-38(39)44(40)36-17-7-11-28-9-1-3-13-32(28)36/h1-27H
InChIKeyCYZKEGVMPHCUHW-UHFFFAOYSA-N
MW614.72 g/mol
LogP12.26
Rot. Bonds3

About 9-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7-fluoropyrido[3,4-b]indole

9-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7-fluoropyrido[3,4-b]indole (PubChem CID 58351531) has the molecular formula C45H27FN2 and a molecular weight of 614.72 g/mol. Its IUPAC name is 9-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7-fluoropyrido[3,4-b]indole.

Molecular Properties

Compound Name9-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7-fluoropyrido[3,4-b]indole
PubChem CID58351531
Molecular FormulaC45H27FN2
Molecular Weight614.72 g/mol
Exact Mass614.22
IUPAC Name9-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7-fluoropyrido[3,4-b]indole
SMILESFc1ccc2c3ccncc3n(-c3ccc4c(-c5cccc6ccccc56)c5ccccc5c(-c5cccc6ccccc56)c4c3)c2c1
InChIInChI=1S/C45H27FN2/c46-30-19-21-34-35-23-24-47-27-43(35)48(42(34)25-30)31-20-22-40-41(26-31)45(37-18-8-12-29-10-2-4-14-33(29)37)39-16-6-5-15-38(39)44(40)36-17-7-11-28-9-1-3-13-32(28)36/h1-27H
InChIKeyCYZKEGVMPHCUHW-UHFFFAOYSA-N
XLogP12.26
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7-fluoropyrido[3,4-b]indole?
The IUPAC name of 9-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7-fluoropyrido[3,4-b]indole (CID 58351531) is 9-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7-fluoropyrido[3,4-b]indole.
What is the SMILES notation for 9-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7-fluoropyrido[3,4-b]indole?
The canonical SMILES for 9-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7-fluoropyrido[3,4-b]indole is Fc1ccc2c3ccncc3n(-c3ccc4c(-c5cccc6ccccc56)c5ccccc5c(-c5cccc6ccccc56)c4c3)c2c1.
What is the InChIKey of 9-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7-fluoropyrido[3,4-b]indole?
The InChIKey is CYZKEGVMPHCUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27FN2/c46-30-19-21-34-35-23-24-47-27-43(35)48(42(34)25-30)31-20-22-40-41(26-31)45(37-18-8-12-29-10-2-4-14-33(29)37)39-16-6-5-15-38(39)44(40)36-17-7-11-28-9-1-3-13-32(28)36/h1-27H.
What are the key properties of 9-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7-fluoropyrido[3,4-b]indole?
9-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7-fluoropyrido[3,4-b]indole has a molecular weight of 614.72 g/mol, XLogP of 12.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(9,10-dinaphthalen-1-ylanthracen-2-yl)-7-fluoropyrido[3,4-b]indole is sourced from PubChem (CID 58351531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).