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

C65H68F2N4O — CID 172530682

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

1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine (PubChem CID 172530682) has the molecular formula C65H68F2N4O and a molecular weight of 959.28 g/mol. Its IUPAC name is 1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine
• PubChem CID: 172530682
• Molecular Formula: C65H68F2N4O
• Molecular Weight: 959.28 g/mol
• Exact Mass: 958.54
• IUPAC Name: 1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine
• SMILES: CC(C)c1cc(-c2cc(C(C)(C)C)cc(-c3cc(F)cc(F)c3)c2Nc2ccccc2Nc2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)cc(C(C)C)c1
• InChI: InChI=1S/C65H68F2N4O/c1-39(2)41-26-42(40(3)4)28-43(27-41)55-33-47(65(11,12)13)34-56(44-29-48(66)36-49(67)30-44)62(55)70-58-20-16-15-19-57(58)69-50-31-46(64(8,9)10)32-52(37-50)72-51-22-23-54-53-18-14-17-21-59(53)71(60(54)38-51)61-35-45(24-25-68-61)63(5,6)7/h14-40,69-70H,1-13H3
• InChIKey: AAJGYLNRSCGKCW-UHFFFAOYSA-N
• XLogP: 19.21
• TPSA: 51.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.28
LogP ≤ 5	19.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine?

The IUPAC name of 1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine (CID 172530682) is 1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine.

What is the SMILES notation for 1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine?

The canonical SMILES for 1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine is CC(C)c1cc(-c2cc(C(C)(C)C)cc(-c3cc(F)cc(F)c3)c2Nc2ccccc2Nc2cc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(C(C)(C)C)c2)cc(C(C)C)c1.

What is the InChIKey of 1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine?

The InChIKey is AAJGYLNRSCGKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H68F2N4O/c1-39(2)41-26-42(40(3)4)28-43(27-41)55-33-47(65(11,12)13)34-56(44-29-48(66)36-49(67)30-44)62(55)70-58-20-16-15-19-57(58)69-50-31-46(64(8,9)10)32-52(37-50)72-51-22-23-54-53-18-14-17-21-59(53)71(60(54)38-51)61-35-45(24-25-68-61)63(5,6)7/h14-40,69-70H,1-13H3.

What are the key properties of 1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine?

1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine has a molecular weight of 959.28 g/mol, XLogP of 19.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-tert-butyl-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2-N-[4-tert-butyl-2-(3,5-difluorophenyl)-6-[3,5-di(propan-2-yl)phenyl]phenyl]benzene-1,2-diamine is sourced from PubChem (CID 172530682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).