2,4-bis[4-[2-[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]phenyl]pyrimidine

C144H136N6 — CID 138744450

IUPAC2,4-bis[4-[2-[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]phenyl]pyrimidine
SMILESCC1(C)c2ccc(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6ccnc(-c7ccc(-c8ccccc8-c8cc(-c9ccccc9-c9ccc(-c%10ccc%11c(c%10)C(C)(C)C(C)(C)C%11(C)C)nc9)cc(-c9ccccc9-c9ccc(-c%10ccc%11c(c%10)C(C)(C)C(C)(C)C%11(C)C)nc9)c8)cc7)n6)cc5)cc(-c5ccccc5-c5ccc(-c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)nc5)c4)cn3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C144H136N6/c1-133(2)119-65-57-93(81-123(119)137(9,10)141(133,17)18)127-69-61-97(85-146-127)109-39-27-33-45-115(109)103-75-101(76-104(79-103)116-46-34-28-40-110(116)98-62-70-128(147-86-98)94-58-66-120-124(82-94)138(11,12)142(19,20)134(120,3)4)113-43-31-25-37-107(113)89-49-53-91(54-50-89)131-73-74-145-132(150-131)92-55-51-90(52-56-92)108-38-26-32-44-114(108)102-77-105(117-47-35-29-41-111(117)99-63-71-129(148-87-99)95-59-67-121-125(83-95)139(13,14)143(21,22)135(121,5)6)80-106(78-102)118-48-36-30-42-112(118)100-64-72-130(149-88-100)96-60-68-122-126(84-96)140(15,16)144(23,24)136(122,7)8/h25-88H,1-24H3
InChIKeyJDQOOEODYWYSSU-UHFFFAOYSA-N
MW1950.71 g/mol
LogP38.44
Rot. Bonds18

About 2,4-bis[4-[2-[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]phenyl]pyrimidine

2,4-bis[4-[2-[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]phenyl]pyrimidine (PubChem CID 138744450) has the molecular formula C144H136N6 and a molecular weight of 1950.71 g/mol. Its IUPAC name is 2,4-bis[4-[2-[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name2,4-bis[4-[2-[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]phenyl]pyrimidine
PubChem CID138744450
Molecular FormulaC144H136N6
Molecular Weight1950.71 g/mol
Exact Mass1949.08
IUPAC Name2,4-bis[4-[2-[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]phenyl]pyrimidine
SMILESCC1(C)c2ccc(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6ccnc(-c7ccc(-c8ccccc8-c8cc(-c9ccccc9-c9ccc(-c%10ccc%11c(c%10)C(C)(C)C(C)(C)C%11(C)C)nc9)cc(-c9ccccc9-c9ccc(-c%10ccc%11c(c%10)C(C)(C)C(C)(C)C%11(C)C)nc9)c8)cc7)n6)cc5)cc(-c5ccccc5-c5ccc(-c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)nc5)c4)cn3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C144H136N6/c1-133(2)119-65-57-93(81-123(119)137(9,10)141(133,17)18)127-69-61-97(85-146-127)109-39-27-33-45-115(109)103-75-101(76-104(79-103)116-46-34-28-40-110(116)98-62-70-128(147-86-98)94-58-66-120-124(82-94)138(11,12)142(19,20)134(120,3)4)113-43-31-25-37-107(113)89-49-53-91(54-50-89)131-73-74-145-132(150-131)92-55-51-90(52-56-92)108-38-26-32-44-114(108)102-77-105(117-47-35-29-41-111(117)99-63-71-129(148-87-99)95-59-67-121-125(83-95)139(13,14)143(21,22)135(121,5)6)80-106(78-102)118-48-36-30-42-112(118)100-64-72-130(149-88-100)96-60-68-122-126(84-96)140(15,16)144(23,24)136(122,7)8/h25-88H,1-24H3
InChIKeyJDQOOEODYWYSSU-UHFFFAOYSA-N
XLogP38.44
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms150
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001950.71
LogP ≤ 538.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-[2-[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]phenyl]pyrimidine?
The IUPAC name of 2,4-bis[4-[2-[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]phenyl]pyrimidine (CID 138744450) is 2,4-bis[4-[2-[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]phenyl]pyrimidine.
What is the SMILES notation for 2,4-bis[4-[2-[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]phenyl]pyrimidine?
The canonical SMILES for 2,4-bis[4-[2-[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]phenyl]pyrimidine is CC1(C)c2ccc(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5-c5ccc(-c6ccnc(-c7ccc(-c8ccccc8-c8cc(-c9ccccc9-c9ccc(-c%10ccc%11c(c%10)C(C)(C)C(C)(C)C%11(C)C)nc9)cc(-c9ccccc9-c9ccc(-c%10ccc%11c(c%10)C(C)(C)C(C)(C)C%11(C)C)nc9)c8)cc7)n6)cc5)cc(-c5ccccc5-c5ccc(-c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)nc5)c4)cn3)cc2C(C)(C)C1(C)C.
What is the InChIKey of 2,4-bis[4-[2-[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]phenyl]pyrimidine?
The InChIKey is JDQOOEODYWYSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H136N6/c1-133(2)119-65-57-93(81-123(119)137(9,10)141(133,17)18)127-69-61-97(85-146-127)109-39-27-33-45-115(109)103-75-101(76-104(79-103)116-46-34-28-40-110(116)98-62-70-128(147-86-98)94-58-66-120-124(82-94)138(11,12)142(19,20)134(120,3)4)113-43-31-25-37-107(113)89-49-53-91(54-50-89)131-73-74-145-132(150-131)92-55-51-90(52-56-92)108-38-26-32-44-114(108)102-77-105(117-47-35-29-41-111(117)99-63-71-129(148-87-99)95-59-67-121-125(83-95)139(13,14)143(21,22)135(121,5)6)80-106(78-102)118-48-36-30-42-112(118)100-64-72-130(149-88-100)96-60-68-122-126(84-96)140(15,16)144(23,24)136(122,7)8/h25-88H,1-24H3.
What are the key properties of 2,4-bis[4-[2-[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]phenyl]pyrimidine?
2,4-bis[4-[2-[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]phenyl]pyrimidine has a molecular weight of 1950.71 g/mol, XLogP of 38.44, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-[2-[3,5-bis[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]phenyl]phenyl]phenyl]pyrimidine is sourced from PubChem (CID 138744450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).