N-(2-fluorophenyl)-N-[4-[(E)-2-(2,3,9,9-tetramethyl-1-phenylindeno[1,2-f]indol-7-yl)ethenyl]phenyl]pyridin-2-amine

C44H36FN3 — CID 89408812

IUPACN-(2-fluorophenyl)-N-[4-[(E)-2-(2,3,9,9-tetramethyl-1-phenylindeno[1,2-f]indol-7-yl)ethenyl]phenyl]pyridin-2-amine
SMILESCc1c(C)n(-c2ccccc2)c2cc3c(cc12)-c1ccc(/C=C/c2ccc(N(c4ccccn4)c4ccccc4F)cc2)cc1C3(C)C
InChIInChI=1S/C44H36FN3/c1-29-30(2)47(33-12-6-5-7-13-33)42-28-39-37(27-36(29)42)35-24-21-32(26-38(35)44(39,3)4)18-17-31-19-22-34(23-20-31)48(43-16-10-11-25-46-43)41-15-9-8-14-40(41)45/h5-28H,1-4H3/b18-17+
InChIKeyYLALQYQBZKYDKM-ISLYRVAYSA-N
MW625.79 g/mol
LogP11.73
Rot. Bonds6

About N-(2-fluorophenyl)-N-[4-[(E)-2-(2,3,9,9-tetramethyl-1-phenylindeno[1,2-f]indol-7-yl)ethenyl]phenyl]pyridin-2-amine

N-(2-fluorophenyl)-N-[4-[(E)-2-(2,3,9,9-tetramethyl-1-phenylindeno[1,2-f]indol-7-yl)ethenyl]phenyl]pyridin-2-amine (PubChem CID 89408812) has the molecular formula C44H36FN3 and a molecular weight of 625.79 g/mol. Its IUPAC name is N-(2-fluorophenyl)-N-[4-[(E)-2-(2,3,9,9-tetramethyl-1-phenylindeno[1,2-f]indol-7-yl)ethenyl]phenyl]pyridin-2-amine.

Molecular Properties

Compound NameN-(2-fluorophenyl)-N-[4-[(E)-2-(2,3,9,9-tetramethyl-1-phenylindeno[1,2-f]indol-7-yl)ethenyl]phenyl]pyridin-2-amine
PubChem CID89408812
Molecular FormulaC44H36FN3
Molecular Weight625.79 g/mol
Exact Mass625.29
IUPAC NameN-(2-fluorophenyl)-N-[4-[(E)-2-(2,3,9,9-tetramethyl-1-phenylindeno[1,2-f]indol-7-yl)ethenyl]phenyl]pyridin-2-amine
SMILESCc1c(C)n(-c2ccccc2)c2cc3c(cc12)-c1ccc(/C=C/c2ccc(N(c4ccccn4)c4ccccc4F)cc2)cc1C3(C)C
InChIInChI=1S/C44H36FN3/c1-29-30(2)47(33-12-6-5-7-13-33)42-28-39-37(27-36(29)42)35-24-21-32(26-38(35)44(39,3)4)18-17-31-19-22-34(23-20-31)48(43-16-10-11-25-46-43)41-15-9-8-14-40(41)45/h5-28H,1-4H3/b18-17+
InChIKeyYLALQYQBZKYDKM-ISLYRVAYSA-N
XLogP11.73
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-N-[4-[(E)-2-(2,3,9,9-tetramethyl-1-phenylindeno[1,2-f]indol-7-yl)ethenyl]phenyl]pyridin-2-amine?
The IUPAC name of N-(2-fluorophenyl)-N-[4-[(E)-2-(2,3,9,9-tetramethyl-1-phenylindeno[1,2-f]indol-7-yl)ethenyl]phenyl]pyridin-2-amine (CID 89408812) is N-(2-fluorophenyl)-N-[4-[(E)-2-(2,3,9,9-tetramethyl-1-phenylindeno[1,2-f]indol-7-yl)ethenyl]phenyl]pyridin-2-amine.
What is the SMILES notation for N-(2-fluorophenyl)-N-[4-[(E)-2-(2,3,9,9-tetramethyl-1-phenylindeno[1,2-f]indol-7-yl)ethenyl]phenyl]pyridin-2-amine?
The canonical SMILES for N-(2-fluorophenyl)-N-[4-[(E)-2-(2,3,9,9-tetramethyl-1-phenylindeno[1,2-f]indol-7-yl)ethenyl]phenyl]pyridin-2-amine is Cc1c(C)n(-c2ccccc2)c2cc3c(cc12)-c1ccc(/C=C/c2ccc(N(c4ccccn4)c4ccccc4F)cc2)cc1C3(C)C.
What is the InChIKey of N-(2-fluorophenyl)-N-[4-[(E)-2-(2,3,9,9-tetramethyl-1-phenylindeno[1,2-f]indol-7-yl)ethenyl]phenyl]pyridin-2-amine?
The InChIKey is YLALQYQBZKYDKM-ISLYRVAYSA-N. The full InChI is InChI=1S/C44H36FN3/c1-29-30(2)47(33-12-6-5-7-13-33)42-28-39-37(27-36(29)42)35-24-21-32(26-38(35)44(39,3)4)18-17-31-19-22-34(23-20-31)48(43-16-10-11-25-46-43)41-15-9-8-14-40(41)45/h5-28H,1-4H3/b18-17+.
What are the key properties of N-(2-fluorophenyl)-N-[4-[(E)-2-(2,3,9,9-tetramethyl-1-phenylindeno[1,2-f]indol-7-yl)ethenyl]phenyl]pyridin-2-amine?
N-(2-fluorophenyl)-N-[4-[(E)-2-(2,3,9,9-tetramethyl-1-phenylindeno[1,2-f]indol-7-yl)ethenyl]phenyl]pyridin-2-amine has a molecular weight of 625.79 g/mol, XLogP of 11.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-N-[4-[(E)-2-(2,3,9,9-tetramethyl-1-phenylindeno[1,2-f]indol-7-yl)ethenyl]phenyl]pyridin-2-amine is sourced from PubChem (CID 89408812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).