5-[2,6-bis[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyrimidine

C132H128N6 — CID 139524777

IUPAC5-[2,6-bis[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2ccc(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)nc5)cc(-c5cccc(-c6cc(-c7ccccc7-c7ccc(-c8ccc9c(c8)C(C)(C)C(C)(C)C9(C)C)nc7)cc(-c7ccccc7-c7ccc(-c8ccc9c(c8)C(C)(C)C(C)(C)C9(C)C)nc7)c6)c5-c5cnc(-c6ccccc6)nc5)c4)cn3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C132H128N6/c1-121(2)107-57-49-82(71-111(107)125(9,10)129(121,17)18)115-61-53-86(75-133-115)97-39-28-32-43-101(97)90-65-91(102-44-33-29-40-98(102)87-54-62-116(134-76-87)83-50-58-108-112(72-83)126(11,12)130(19,20)122(108,3)4)68-94(67-90)105-47-36-48-106(119(105)96-79-137-120(138-80-96)81-37-26-25-27-38-81)95-69-92(103-45-34-30-41-99(103)88-55-63-117(135-77-88)84-51-59-109-113(73-84)127(13,14)131(21,22)123(109,5)6)66-93(70-95)104-46-35-31-42-100(104)89-56-64-118(136-78-89)85-52-60-110-114(74-85)128(15,16)132(23,24)124(110,7)8/h25-80H,1-24H3
InChIKeyUHOHEBZMTHGYJN-UHFFFAOYSA-N
MW1798.52 g/mol
LogP35.11
Rot. Bonds16

About 5-[2,6-bis[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyrimidine

5-[2,6-bis[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyrimidine (PubChem CID 139524777) has the molecular formula C132H128N6 and a molecular weight of 1798.52 g/mol. Its IUPAC name is 5-[2,6-bis[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name5-[2,6-bis[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyrimidine
PubChem CID139524777
Molecular FormulaC132H128N6
Molecular Weight1798.52 g/mol
Exact Mass1797.02
IUPAC Name5-[2,6-bis[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2ccc(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)nc5)cc(-c5cccc(-c6cc(-c7ccccc7-c7ccc(-c8ccc9c(c8)C(C)(C)C(C)(C)C9(C)C)nc7)cc(-c7ccccc7-c7ccc(-c8ccc9c(c8)C(C)(C)C(C)(C)C9(C)C)nc7)c6)c5-c5cnc(-c6ccccc6)nc5)c4)cn3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C132H128N6/c1-121(2)107-57-49-82(71-111(107)125(9,10)129(121,17)18)115-61-53-86(75-133-115)97-39-28-32-43-101(97)90-65-91(102-44-33-29-40-98(102)87-54-62-116(134-76-87)83-50-58-108-112(72-83)126(11,12)130(19,20)122(108,3)4)68-94(67-90)105-47-36-48-106(119(105)96-79-137-120(138-80-96)81-37-26-25-27-38-81)95-69-92(103-45-34-30-41-99(103)88-55-63-117(135-77-88)84-51-59-109-113(73-84)127(13,14)131(21,22)123(109,5)6)66-93(70-95)104-46-35-31-42-100(104)89-56-64-118(136-78-89)85-52-60-110-114(74-85)128(15,16)132(23,24)124(110,7)8/h25-80H,1-24H3
InChIKeyUHOHEBZMTHGYJN-UHFFFAOYSA-N
XLogP35.11
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001798.52
LogP ≤ 535.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyrimidine?
The IUPAC name of 5-[2,6-bis[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyrimidine (CID 139524777) is 5-[2,6-bis[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 5-[2,6-bis[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyrimidine?
The canonical SMILES for 5-[2,6-bis[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyrimidine is CC1(C)c2ccc(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)nc5)cc(-c5cccc(-c6cc(-c7ccccc7-c7ccc(-c8ccc9c(c8)C(C)(C)C(C)(C)C9(C)C)nc7)cc(-c7ccccc7-c7ccc(-c8ccc9c(c8)C(C)(C)C(C)(C)C9(C)C)nc7)c6)c5-c5cnc(-c6ccccc6)nc5)c4)cn3)cc2C(C)(C)C1(C)C.
What is the InChIKey of 5-[2,6-bis[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyrimidine?
The InChIKey is UHOHEBZMTHGYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C132H128N6/c1-121(2)107-57-49-82(71-111(107)125(9,10)129(121,17)18)115-61-53-86(75-133-115)97-39-28-32-43-101(97)90-65-91(102-44-33-29-40-98(102)87-54-62-116(134-76-87)83-50-58-108-112(72-83)126(11,12)130(19,20)122(108,3)4)68-94(67-90)105-47-36-48-106(119(105)96-79-137-120(138-80-96)81-37-26-25-27-38-81)95-69-92(103-45-34-30-41-99(103)88-55-63-117(135-77-88)84-51-59-109-113(73-84)127(13,14)131(21,22)123(109,5)6)66-93(70-95)104-46-35-31-42-100(104)89-56-64-118(136-78-89)85-52-60-110-114(74-85)128(15,16)132(23,24)124(110,7)8/h25-80H,1-24H3.
What are the key properties of 5-[2,6-bis[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyrimidine?
5-[2,6-bis[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyrimidine has a molecular weight of 1798.52 g/mol, XLogP of 35.11, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 139524777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).