5-[3-[6-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]phenyl]-8-(trifluoromethyl)pyrido[3,2-b]indole

C48H29F3N4 — CID 58098996

IUPAC5-[3-[6-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]phenyl]-8-(trifluoromethyl)pyrido[3,2-b]indole
SMILESFC(F)(F)c1ccc2c(c1)c1ncccc1n2-c1cccc(-c2ccc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cn3)nc2)c1
InChIInChI=1S/C48H29F3N4/c49-48(50,51)34-21-24-43-40(27-34)47-44(18-9-25-52-47)55(43)35-13-8-12-31(26-35)32-19-22-41(53-28-32)42-23-20-33(29-54-42)46-38-16-6-4-14-36(38)45(30-10-2-1-3-11-30)37-15-5-7-17-39(37)46/h1-29H
InChIKeyJUAGPKIORGEJDJ-UHFFFAOYSA-N
MW718.78 g/mol
LogP12.96
Rot. Bonds5

About 5-[3-[6-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]phenyl]-8-(trifluoromethyl)pyrido[3,2-b]indole

5-[3-[6-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]phenyl]-8-(trifluoromethyl)pyrido[3,2-b]indole (PubChem CID 58098996) has the molecular formula C48H29F3N4 and a molecular weight of 718.78 g/mol. Its IUPAC name is 5-[3-[6-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]phenyl]-8-(trifluoromethyl)pyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[3-[6-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]phenyl]-8-(trifluoromethyl)pyrido[3,2-b]indole
PubChem CID58098996
Molecular FormulaC48H29F3N4
Molecular Weight718.78 g/mol
Exact Mass718.23
IUPAC Name5-[3-[6-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]phenyl]-8-(trifluoromethyl)pyrido[3,2-b]indole
SMILESFC(F)(F)c1ccc2c(c1)c1ncccc1n2-c1cccc(-c2ccc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cn3)nc2)c1
InChIInChI=1S/C48H29F3N4/c49-48(50,51)34-21-24-43-40(27-34)47-44(18-9-25-52-47)55(43)35-13-8-12-31(26-35)32-19-22-41(53-28-32)42-23-20-33(29-54-42)46-38-16-6-4-14-36(38)45(30-10-2-1-3-11-30)37-15-5-7-17-39(37)46/h1-29H
InChIKeyJUAGPKIORGEJDJ-UHFFFAOYSA-N
XLogP12.96
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.78
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[3-[6-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]phenyl]-8-(trifluoromethyl)pyrido[3,2-b]indole?
The IUPAC name of 5-[3-[6-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]phenyl]-8-(trifluoromethyl)pyrido[3,2-b]indole (CID 58098996) is 5-[3-[6-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]phenyl]-8-(trifluoromethyl)pyrido[3,2-b]indole.
What is the SMILES notation for 5-[3-[6-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]phenyl]-8-(trifluoromethyl)pyrido[3,2-b]indole?
The canonical SMILES for 5-[3-[6-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]phenyl]-8-(trifluoromethyl)pyrido[3,2-b]indole is FC(F)(F)c1ccc2c(c1)c1ncccc1n2-c1cccc(-c2ccc(-c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cn3)nc2)c1.
What is the InChIKey of 5-[3-[6-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]phenyl]-8-(trifluoromethyl)pyrido[3,2-b]indole?
The InChIKey is JUAGPKIORGEJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29F3N4/c49-48(50,51)34-21-24-43-40(27-34)47-44(18-9-25-52-47)55(43)35-13-8-12-31(26-35)32-19-22-41(53-28-32)42-23-20-33(29-54-42)46-38-16-6-4-14-36(38)45(30-10-2-1-3-11-30)37-15-5-7-17-39(37)46/h1-29H.
What are the key properties of 5-[3-[6-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]phenyl]-8-(trifluoromethyl)pyrido[3,2-b]indole?
5-[3-[6-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]phenyl]-8-(trifluoromethyl)pyrido[3,2-b]indole has a molecular weight of 718.78 g/mol, XLogP of 12.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-[5-(10-phenylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]phenyl]-8-(trifluoromethyl)pyrido[3,2-b]indole is sourced from PubChem (CID 58098996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).