(1R,2R)-N,N'-bis[4-[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]-1,2-diphenylethane-1,2-diamine

C70H64N2 — CID 101435249

IUPAC(1R,2R)-N,N'-bis[4-[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]-1,2-diphenylethane-1,2-diamine
SMILESCc1cccc(C)c1-c1cc(-c2ccc(N[C@H](c3ccccc3)[C@H](Nc3ccc(-c4cc(-c5c(C)cccc5C)cc(-c5c(C)cccc5C)c4)cc3)c3ccccc3)cc2)cc(-c2c(C)cccc2C)c1
InChIInChI=1S/C70H64N2/c1-45-19-15-20-46(2)65(45)59-39-57(40-60(43-59)66-47(3)21-16-22-48(66)4)53-31-35-63(36-32-53)71-69(55-27-11-9-12-28-55)70(56-29-13-10-14-30-56)72-64-37-33-54(34-38-64)58-41-61(67-49(5)23-17-24-50(67)6)44-62(42-58)68-51(7)25-18-26-52(68)8/h9-44,69-72H,1-8H3/t69-,70-/m1/s1
InChIKeyWTRMSMXBXVTBTK-FAECOVEHSA-N
MW933.30 g/mol
LogP19.16
Rot. Bonds13

About (1R,2R)-N,N'-bis[4-[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]-1,2-diphenylethane-1,2-diamine

(1R,2R)-N,N'-bis[4-[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]-1,2-diphenylethane-1,2-diamine (PubChem CID 101435249) has the molecular formula C70H64N2 and a molecular weight of 933.30 g/mol. Its IUPAC name is (1R,2R)-N,N'-bis[4-[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]-1,2-diphenylethane-1,2-diamine.

Molecular Properties

Compound Name(1R,2R)-N,N'-bis[4-[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]-1,2-diphenylethane-1,2-diamine
PubChem CID101435249
Molecular FormulaC70H64N2
Molecular Weight933.30 g/mol
Exact Mass932.51
IUPAC Name(1R,2R)-N,N'-bis[4-[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]-1,2-diphenylethane-1,2-diamine
SMILESCc1cccc(C)c1-c1cc(-c2ccc(N[C@H](c3ccccc3)[C@H](Nc3ccc(-c4cc(-c5c(C)cccc5C)cc(-c5c(C)cccc5C)c4)cc3)c3ccccc3)cc2)cc(-c2c(C)cccc2C)c1
InChIInChI=1S/C70H64N2/c1-45-19-15-20-46(2)65(45)59-39-57(40-60(43-59)66-47(3)21-16-22-48(66)4)53-31-35-63(36-32-53)71-69(55-27-11-9-12-28-55)70(56-29-13-10-14-30-56)72-64-37-33-54(34-38-64)58-41-61(67-49(5)23-17-24-50(67)6)44-62(42-58)68-51(7)25-18-26-52(68)8/h9-44,69-72H,1-8H3/t69-,70-/m1/s1
InChIKeyWTRMSMXBXVTBTK-FAECOVEHSA-N
XLogP19.16
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.30
LogP ≤ 519.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-N,N'-bis[4-[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]-1,2-diphenylethane-1,2-diamine?
The IUPAC name of (1R,2R)-N,N'-bis[4-[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]-1,2-diphenylethane-1,2-diamine (CID 101435249) is (1R,2R)-N,N'-bis[4-[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]-1,2-diphenylethane-1,2-diamine.
What is the SMILES notation for (1R,2R)-N,N'-bis[4-[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]-1,2-diphenylethane-1,2-diamine?
The canonical SMILES for (1R,2R)-N,N'-bis[4-[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]-1,2-diphenylethane-1,2-diamine is Cc1cccc(C)c1-c1cc(-c2ccc(N[C@H](c3ccccc3)[C@H](Nc3ccc(-c4cc(-c5c(C)cccc5C)cc(-c5c(C)cccc5C)c4)cc3)c3ccccc3)cc2)cc(-c2c(C)cccc2C)c1.
What is the InChIKey of (1R,2R)-N,N'-bis[4-[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]-1,2-diphenylethane-1,2-diamine?
The InChIKey is WTRMSMXBXVTBTK-FAECOVEHSA-N. The full InChI is InChI=1S/C70H64N2/c1-45-19-15-20-46(2)65(45)59-39-57(40-60(43-59)66-47(3)21-16-22-48(66)4)53-31-35-63(36-32-53)71-69(55-27-11-9-12-28-55)70(56-29-13-10-14-30-56)72-64-37-33-54(34-38-64)58-41-61(67-49(5)23-17-24-50(67)6)44-62(42-58)68-51(7)25-18-26-52(68)8/h9-44,69-72H,1-8H3/t69-,70-/m1/s1.
What are the key properties of (1R,2R)-N,N'-bis[4-[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]-1,2-diphenylethane-1,2-diamine?
(1R,2R)-N,N'-bis[4-[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]-1,2-diphenylethane-1,2-diamine has a molecular weight of 933.30 g/mol, XLogP of 19.16, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-N,N'-bis[4-[3,5-bis(2,6-dimethylphenyl)phenyl]phenyl]-1,2-diphenylethane-1,2-diamine is sourced from PubChem (CID 101435249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).