5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine

C47H29N — CID 153468051

IUPAC5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine
SMILESC(#CC1(c2ccc(C3(C#Cc4ccccc4)c4ccccc4-c4cnccc43)cc2)c2ccccc2-c2ccccc21)c1ccccc1
InChIInChI=1S/C47H29N/c1-3-13-34(14-4-1)27-30-46(42-20-10-7-17-38(42)39-18-8-11-21-43(39)46)36-23-25-37(26-24-36)47(31-28-35-15-5-2-6-16-35)44-22-12-9-19-40(44)41-33-48-32-29-45(41)47/h1-26,29,32-33H
InChIKeyPYFGDACCNILQMH-UHFFFAOYSA-N
MW607.76 g/mol
LogP9.81
Rot. Bonds2

About 5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine

5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine (PubChem CID 153468051) has the molecular formula C47H29N and a molecular weight of 607.76 g/mol. Its IUPAC name is 5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine.

Molecular Properties

Compound Name5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine
PubChem CID153468051
Molecular FormulaC47H29N
Molecular Weight607.76 g/mol
Exact Mass607.23
IUPAC Name5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine
SMILESC(#CC1(c2ccc(C3(C#Cc4ccccc4)c4ccccc4-c4cnccc43)cc2)c2ccccc2-c2ccccc21)c1ccccc1
InChIInChI=1S/C47H29N/c1-3-13-34(14-4-1)27-30-46(42-20-10-7-17-38(42)39-18-8-11-21-43(39)46)36-23-25-37(26-24-36)47(31-28-35-15-5-2-6-16-35)44-22-12-9-19-40(44)41-33-48-32-29-45(41)47/h1-26,29,32-33H
InChIKeyPYFGDACCNILQMH-UHFFFAOYSA-N
XLogP9.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine?
The IUPAC name of 5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine (CID 153468051) is 5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine.
What is the SMILES notation for 5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine?
The canonical SMILES for 5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine is C(#CC1(c2ccc(C3(C#Cc4ccccc4)c4ccccc4-c4cnccc43)cc2)c2ccccc2-c2ccccc21)c1ccccc1.
What is the InChIKey of 5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine?
The InChIKey is PYFGDACCNILQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N/c1-3-13-34(14-4-1)27-30-46(42-20-10-7-17-38(42)39-18-8-11-21-43(39)46)36-23-25-37(26-24-36)47(31-28-35-15-5-2-6-16-35)44-22-12-9-19-40(44)41-33-48-32-29-45(41)47/h1-26,29,32-33H.
What are the key properties of 5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine?
5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine has a molecular weight of 607.76 g/mol, XLogP of 9.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethynyl)-5-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenyl]indeno[1,2-c]pyridine is sourced from PubChem (CID 153468051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).