2-N-[2,6-bis(4-fluorophenyl)phenyl]-1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine

C63H56F2N4O — CID 172531363

IUPAC2-N-[2,6-bis(4-fluorophenyl)phenyl]-1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(Nc2ccccc2Nc2c(-c3ccc(F)cc3)cccc2-c2ccc(F)cc2)cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C63H56F2N4O/c1-39(2)50-15-12-16-51(40(3)4)61(50)43-34-47(37-49(35-43)70-48-30-31-55-54-14-8-11-21-58(54)69(59(55)38-48)60-36-44(32-33-66-60)63(5,6)7)67-56-19-9-10-20-57(56)68-62-52(41-22-26-45(64)27-23-41)17-13-18-53(62)42-24-28-46(65)29-25-42/h8-40,67-68H,1-7H3
InChIKeyATMKHUWYTRBNEW-UHFFFAOYSA-N
MW923.16 g/mol
LogP18.28
Rot. Bonds12

About 2-N-[2,6-bis(4-fluorophenyl)phenyl]-1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine

2-N-[2,6-bis(4-fluorophenyl)phenyl]-1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine (PubChem CID 172531363) has the molecular formula C63H56F2N4O and a molecular weight of 923.16 g/mol. Its IUPAC name is 2-N-[2,6-bis(4-fluorophenyl)phenyl]-1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2,6-bis(4-fluorophenyl)phenyl]-1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine
PubChem CID172531363
Molecular FormulaC63H56F2N4O
Molecular Weight923.16 g/mol
Exact Mass922.44
IUPAC Name2-N-[2,6-bis(4-fluorophenyl)phenyl]-1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(Nc2ccccc2Nc2c(-c3ccc(F)cc3)cccc2-c2ccc(F)cc2)cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1
InChIInChI=1S/C63H56F2N4O/c1-39(2)50-15-12-16-51(40(3)4)61(50)43-34-47(37-49(35-43)70-48-30-31-55-54-14-8-11-21-58(54)69(59(55)38-48)60-36-44(32-33-66-60)63(5,6)7)67-56-19-9-10-20-57(56)68-62-52(41-22-26-45(64)27-23-41)17-13-18-53(62)42-24-28-46(65)29-25-42/h8-40,67-68H,1-7H3
InChIKeyATMKHUWYTRBNEW-UHFFFAOYSA-N
XLogP18.28
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.16
LogP ≤ 518.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(5-tert-butyl-2-fluorophenyl)-5-[[2-(4-cyclohexa-1,3-dien-1-yl-5-methyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine
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Frequently Asked Questions

What is the IUPAC name of 2-N-[2,6-bis(4-fluorophenyl)phenyl]-1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[2,6-bis(4-fluorophenyl)phenyl]-1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine (CID 172531363) is 2-N-[2,6-bis(4-fluorophenyl)phenyl]-1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[2,6-bis(4-fluorophenyl)phenyl]-1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[2,6-bis(4-fluorophenyl)phenyl]-1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine is CC(C)c1cccc(C(C)C)c1-c1cc(Nc2ccccc2Nc2c(-c3ccc(F)cc3)cccc2-c2ccc(F)cc2)cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)c1.
What is the InChIKey of 2-N-[2,6-bis(4-fluorophenyl)phenyl]-1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine?
The InChIKey is ATMKHUWYTRBNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H56F2N4O/c1-39(2)50-15-12-16-51(40(3)4)61(50)43-34-47(37-49(35-43)70-48-30-31-55-54-14-8-11-21-58(54)69(59(55)38-48)60-36-44(32-33-66-60)63(5,6)7)67-56-19-9-10-20-57(56)68-62-52(41-22-26-45(64)27-23-41)17-13-18-53(62)42-24-28-46(65)29-25-42/h8-40,67-68H,1-7H3.
What are the key properties of 2-N-[2,6-bis(4-fluorophenyl)phenyl]-1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine?
2-N-[2,6-bis(4-fluorophenyl)phenyl]-1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine has a molecular weight of 923.16 g/mol, XLogP of 18.28, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2,6-bis(4-fluorophenyl)phenyl]-1-N-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-[2,6-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine is sourced from PubChem (CID 172531363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).