N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-[5-[4-[4-(2,3,4,5,6-pentafluorophenyl)-N-pyridin-4-ylanilino]phenyl]thiophen-2-yl]phenyl]pyridin-3-amine

C50H26F10N4S — CID 122659561

IUPACN-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-[5-[4-[4-(2,3,4,5,6-pentafluorophenyl)-N-pyridin-4-ylanilino]phenyl]thiophen-2-yl]phenyl]pyridin-3-amine
SMILESFc1c(F)c(F)c(-c2ccc(N(c3ccncc3)c3ccc(-c4ccc(-c5ccc(N(c6ccc(-c7c(F)c(F)c(F)c(F)c7F)cc6)c6cccnc6)cc5)s4)cc3)cc2)c(F)c1F
InChIInChI=1S/C50H26F10N4S/c51-41-39(42(52)46(56)49(59)45(41)55)29-7-15-32(16-8-29)63(35-21-24-61-25-22-35)31-11-3-27(4-12-31)37-19-20-38(65-37)28-5-13-33(14-6-28)64(36-2-1-23-62-26-36)34-17-9-30(10-18-34)40-43(53)47(57)50(60)48(58)44(40)54/h1-26H
InChIKeyGRFQDBHHYRJYBY-UHFFFAOYSA-N
MW904.83 g/mol
LogP15.54
Rot. Bonds10

About N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-[5-[4-[4-(2,3,4,5,6-pentafluorophenyl)-N-pyridin-4-ylanilino]phenyl]thiophen-2-yl]phenyl]pyridin-3-amine

N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-[5-[4-[4-(2,3,4,5,6-pentafluorophenyl)-N-pyridin-4-ylanilino]phenyl]thiophen-2-yl]phenyl]pyridin-3-amine (PubChem CID 122659561) has the molecular formula C50H26F10N4S and a molecular weight of 904.83 g/mol. Its IUPAC name is N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-[5-[4-[4-(2,3,4,5,6-pentafluorophenyl)-N-pyridin-4-ylanilino]phenyl]thiophen-2-yl]phenyl]pyridin-3-amine.

Molecular Properties

Compound NameN-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-[5-[4-[4-(2,3,4,5,6-pentafluorophenyl)-N-pyridin-4-ylanilino]phenyl]thiophen-2-yl]phenyl]pyridin-3-amine
PubChem CID122659561
Molecular FormulaC50H26F10N4S
Molecular Weight904.83 g/mol
Exact Mass904.17
IUPAC NameN-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-[5-[4-[4-(2,3,4,5,6-pentafluorophenyl)-N-pyridin-4-ylanilino]phenyl]thiophen-2-yl]phenyl]pyridin-3-amine
SMILESFc1c(F)c(F)c(-c2ccc(N(c3ccncc3)c3ccc(-c4ccc(-c5ccc(N(c6ccc(-c7c(F)c(F)c(F)c(F)c7F)cc6)c6cccnc6)cc5)s4)cc3)cc2)c(F)c1F
InChIInChI=1S/C50H26F10N4S/c51-41-39(42(52)46(56)49(59)45(41)55)29-7-15-32(16-8-29)63(35-21-24-61-25-22-35)31-11-3-27(4-12-31)37-19-20-38(65-37)28-5-13-33(14-6-28)64(36-2-1-23-62-26-36)34-17-9-30(10-18-34)40-43(53)47(57)50(60)48(58)44(40)54/h1-26H
InChIKeyGRFQDBHHYRJYBY-UHFFFAOYSA-N
XLogP15.54
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.83
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-[5-[4-[4-(2,3,4,5,6-pentafluorophenyl)-N-pyridin-4-ylanilino]phenyl]thiophen-2-yl]phenyl]pyridin-3-amine?
The IUPAC name of N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-[5-[4-[4-(2,3,4,5,6-pentafluorophenyl)-N-pyridin-4-ylanilino]phenyl]thiophen-2-yl]phenyl]pyridin-3-amine (CID 122659561) is N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-[5-[4-[4-(2,3,4,5,6-pentafluorophenyl)-N-pyridin-4-ylanilino]phenyl]thiophen-2-yl]phenyl]pyridin-3-amine.
What is the SMILES notation for N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-[5-[4-[4-(2,3,4,5,6-pentafluorophenyl)-N-pyridin-4-ylanilino]phenyl]thiophen-2-yl]phenyl]pyridin-3-amine?
The canonical SMILES for N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-[5-[4-[4-(2,3,4,5,6-pentafluorophenyl)-N-pyridin-4-ylanilino]phenyl]thiophen-2-yl]phenyl]pyridin-3-amine is Fc1c(F)c(F)c(-c2ccc(N(c3ccncc3)c3ccc(-c4ccc(-c5ccc(N(c6ccc(-c7c(F)c(F)c(F)c(F)c7F)cc6)c6cccnc6)cc5)s4)cc3)cc2)c(F)c1F.
What is the InChIKey of N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-[5-[4-[4-(2,3,4,5,6-pentafluorophenyl)-N-pyridin-4-ylanilino]phenyl]thiophen-2-yl]phenyl]pyridin-3-amine?
The InChIKey is GRFQDBHHYRJYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26F10N4S/c51-41-39(42(52)46(56)49(59)45(41)55)29-7-15-32(16-8-29)63(35-21-24-61-25-22-35)31-11-3-27(4-12-31)37-19-20-38(65-37)28-5-13-33(14-6-28)64(36-2-1-23-62-26-36)34-17-9-30(10-18-34)40-43(53)47(57)50(60)48(58)44(40)54/h1-26H.
What are the key properties of N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-[5-[4-[4-(2,3,4,5,6-pentafluorophenyl)-N-pyridin-4-ylanilino]phenyl]thiophen-2-yl]phenyl]pyridin-3-amine?
N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-[5-[4-[4-(2,3,4,5,6-pentafluorophenyl)-N-pyridin-4-ylanilino]phenyl]thiophen-2-yl]phenyl]pyridin-3-amine has a molecular weight of 904.83 g/mol, XLogP of 15.54, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-[5-[4-[4-(2,3,4,5,6-pentafluorophenyl)-N-pyridin-4-ylanilino]phenyl]thiophen-2-yl]phenyl]pyridin-3-amine is sourced from PubChem (CID 122659561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).