4-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]phenyl]phenyl]phenyl]aniline

C132H123N9 — CID 155217411

IUPAC4-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]phenyl]phenyl]phenyl]aniline
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4nccn4-c4c(C(C)C)cccc4C(C)C)cc3)cc(-c3cccc(-c4cc(-c5ccccc5-c5ccc(-c6nccn6-c6c(C(C)C)cccc6C(C)C)cc5)cc(-c5ccccc5-c5ccc(-c6nccn6-c6c(C(C)C)cccc6C(C)C)cc5)c4)c3-c3ccc(N)cc3)c2)cc1
InChIInChI=1S/C132H123N9/c1-82(2)106-38-25-39-107(83(3)4)125(106)138-72-68-134-129(138)95-56-48-90(49-57-95)114-30-17-21-34-118(114)99-76-100(119-35-22-18-31-115(119)91-50-58-96(59-51-91)130-135-69-73-139(130)126-108(84(5)6)40-26-41-109(126)85(7)8)79-103(78-99)122-46-29-47-123(124(122)94-64-66-105(133)67-65-94)104-80-101(120-36-23-19-32-116(120)92-52-60-97(61-53-92)131-136-70-74-140(131)127-110(86(9)10)42-27-43-111(127)87(11)12)77-102(81-104)121-37-24-20-33-117(121)93-54-62-98(63-55-93)132-137-71-75-141(132)128-112(88(13)14)44-28-45-113(128)89(15)16/h17-89H,133H2,1-16H3
InChIKeyXTTFLESFVPAYOQ-UHFFFAOYSA-N
MW1835.50 g/mol
LogP36.00
Rot. Bonds27

About 4-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]phenyl]phenyl]phenyl]aniline

4-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]phenyl]phenyl]phenyl]aniline (PubChem CID 155217411) has the molecular formula C132H123N9 and a molecular weight of 1835.50 g/mol. Its IUPAC name is 4-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]phenyl]phenyl]phenyl]aniline.

Molecular Properties

Compound Name4-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]phenyl]phenyl]phenyl]aniline
PubChem CID155217411
Molecular FormulaC132H123N9
Molecular Weight1835.50 g/mol
Exact Mass1833.99
IUPAC Name4-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]phenyl]phenyl]phenyl]aniline
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4nccn4-c4c(C(C)C)cccc4C(C)C)cc3)cc(-c3cccc(-c4cc(-c5ccccc5-c5ccc(-c6nccn6-c6c(C(C)C)cccc6C(C)C)cc5)cc(-c5ccccc5-c5ccc(-c6nccn6-c6c(C(C)C)cccc6C(C)C)cc5)c4)c3-c3ccc(N)cc3)c2)cc1
InChIInChI=1S/C132H123N9/c1-82(2)106-38-25-39-107(83(3)4)125(106)138-72-68-134-129(138)95-56-48-90(49-57-95)114-30-17-21-34-118(114)99-76-100(119-35-22-18-31-115(119)91-50-58-96(59-51-91)130-135-69-73-139(130)126-108(84(5)6)40-26-41-109(126)85(7)8)79-103(78-99)122-46-29-47-123(124(122)94-64-66-105(133)67-65-94)104-80-101(120-36-23-19-32-116(120)92-52-60-97(61-53-92)131-136-70-74-140(131)127-110(86(9)10)42-27-43-111(127)87(11)12)77-102(81-104)121-37-24-20-33-117(121)93-54-62-98(63-55-93)132-137-71-75-141(132)128-112(88(13)14)44-28-45-113(128)89(15)16/h17-89H,133H2,1-16H3
InChIKeyXTTFLESFVPAYOQ-UHFFFAOYSA-N
XLogP36.00
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms141
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001835.50
LogP ≤ 536.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]phenyl]phenyl]phenyl]aniline?
The IUPAC name of 4-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]phenyl]phenyl]phenyl]aniline (CID 155217411) is 4-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]phenyl]phenyl]phenyl]aniline.
What is the SMILES notation for 4-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]phenyl]phenyl]phenyl]aniline?
The canonical SMILES for 4-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]phenyl]phenyl]phenyl]aniline is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4nccn4-c4c(C(C)C)cccc4C(C)C)cc3)cc(-c3cccc(-c4cc(-c5ccccc5-c5ccc(-c6nccn6-c6c(C(C)C)cccc6C(C)C)cc5)cc(-c5ccccc5-c5ccc(-c6nccn6-c6c(C(C)C)cccc6C(C)C)cc5)c4)c3-c3ccc(N)cc3)c2)cc1.
What is the InChIKey of 4-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]phenyl]phenyl]phenyl]aniline?
The InChIKey is XTTFLESFVPAYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C132H123N9/c1-82(2)106-38-25-39-107(83(3)4)125(106)138-72-68-134-129(138)95-56-48-90(49-57-95)114-30-17-21-34-118(114)99-76-100(119-35-22-18-31-115(119)91-50-58-96(59-51-91)130-135-69-73-139(130)126-108(84(5)6)40-26-41-109(126)85(7)8)79-103(78-99)122-46-29-47-123(124(122)94-64-66-105(133)67-65-94)104-80-101(120-36-23-19-32-116(120)92-52-60-97(61-53-92)131-136-70-74-140(131)127-110(86(9)10)42-27-43-111(127)87(11)12)77-102(81-104)121-37-24-20-33-117(121)93-54-62-98(63-55-93)132-137-71-75-141(132)128-112(88(13)14)44-28-45-113(128)89(15)16/h17-89H,133H2,1-16H3.
What are the key properties of 4-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]phenyl]phenyl]phenyl]aniline?
4-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]phenyl]phenyl]phenyl]aniline has a molecular weight of 1835.50 g/mol, XLogP of 36.00, 27 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis[3,5-bis[2-[4-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]phenyl]phenyl]phenyl]aniline is sourced from PubChem (CID 155217411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).