6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole

C52H33N3 — CID 88886703

IUPAC6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole
SMILESc1ccc(-n2c3ccc(-c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4)cc3c3cc(-c4ccccn4)ncc32)cc1
InChIInChI=1S/C52H33N3/c1-2-15-38(16-3-1)55-49-29-28-37(31-45(49)46-32-48(54-33-50(46)55)47-23-10-11-30-53-47)34-24-26-36(27-25-34)51-41-18-6-8-20-43(41)52(44-21-9-7-19-42(44)51)40-22-12-14-35-13-4-5-17-39(35)40/h1-33H
InChIKeySXKJNZGWBWVVPB-UHFFFAOYSA-N
MW699.86 g/mol
LogP13.70
Rot. Bonds5

About 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole

6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole (PubChem CID 88886703) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole.

Molecular Properties

Compound Name6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole
PubChem CID88886703
Molecular FormulaC52H33N3
Molecular Weight699.86 g/mol
Exact Mass699.27
IUPAC Name6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole
SMILESc1ccc(-n2c3ccc(-c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4)cc3c3cc(-c4ccccn4)ncc32)cc1
InChIInChI=1S/C52H33N3/c1-2-15-38(16-3-1)55-49-29-28-37(31-45(49)46-32-48(54-33-50(46)55)47-23-10-11-30-53-47)34-24-26-36(27-25-34)51-41-18-6-8-20-43(41)52(44-21-9-7-19-42(44)51)40-22-12-14-35-13-4-5-17-39(35)40/h1-33H
InChIKeySXKJNZGWBWVVPB-UHFFFAOYSA-N
XLogP13.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.86
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole?
The IUPAC name of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole (CID 88886703) is 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole.
What is the SMILES notation for 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole?
The canonical SMILES for 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole is c1ccc(-n2c3ccc(-c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4)cc3c3cc(-c4ccccn4)ncc32)cc1.
What is the InChIKey of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole?
The InChIKey is SXKJNZGWBWVVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c1-2-15-38(16-3-1)55-49-29-28-37(31-45(49)46-32-48(54-33-50(46)55)47-23-10-11-30-53-47)34-24-26-36(27-25-34)51-41-18-6-8-20-43(41)52(44-21-9-7-19-42(44)51)40-22-12-14-35-13-4-5-17-39(35)40/h1-33H.
What are the key properties of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole?
6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole has a molecular weight of 699.86 g/mol, XLogP of 13.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole is sourced from PubChem (CID 88886703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).