5-[2,6-bis[3,5-bis[2-(6-dibenzofuran-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyrimidine

C120H72N6O4 — CID 139524764

IUPAC5-[2,6-bis[3,5-bis[2-(6-dibenzofuran-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyrimidine
SMILESc1ccc(-c2ncc(-c3c(-c4cc(-c5ccccc5-c5ccc(-c6cccc7c6oc6ccccc67)nc5)cc(-c5ccccc5-c5ccc(-c6cccc7c6oc6ccccc67)nc5)c4)cccc3-c3cc(-c4ccccc4-c4ccc(-c5cccc6c5oc5ccccc56)nc4)cc(-c4ccccc4-c4ccc(-c5cccc6c5oc5ccccc56)nc4)c3)cn2)cc1
InChIInChI=1S/C120H72N6O4/c1-2-25-73(26-3-1)120-125-71-84(72-126-120)115-93(82-63-78(89-31-8-4-27-85(89)74-53-57-107(121-67-74)103-45-21-41-99-95-35-12-16-49-111(95)127-116(99)103)61-79(64-82)90-32-9-5-28-86(90)75-54-58-108(122-68-75)104-46-22-42-100-96-36-13-17-50-112(96)128-117(100)104)39-20-40-94(115)83-65-80(91-33-10-6-29-87(91)76-55-59-109(123-69-76)105-47-23-43-101-97-37-14-18-51-113(97)129-118(101)105)62-81(66-83)92-34-11-7-30-88(92)77-56-60-110(124-70-77)106-48-24-44-102-98-38-15-19-52-114(98)130-119(102)106/h1-72H
InChIKeyBCIBRMAGKHARQW-UHFFFAOYSA-N
MW1661.93 g/mol
LogP32.33
Rot. Bonds16

About 5-[2,6-bis[3,5-bis[2-(6-dibenzofuran-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyrimidine

5-[2,6-bis[3,5-bis[2-(6-dibenzofuran-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyrimidine (PubChem CID 139524764) has the molecular formula C120H72N6O4 and a molecular weight of 1661.93 g/mol. Its IUPAC name is 5-[2,6-bis[3,5-bis[2-(6-dibenzofuran-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name5-[2,6-bis[3,5-bis[2-(6-dibenzofuran-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyrimidine
PubChem CID139524764
Molecular FormulaC120H72N6O4
Molecular Weight1661.93 g/mol
Exact Mass1660.56
IUPAC Name5-[2,6-bis[3,5-bis[2-(6-dibenzofuran-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyrimidine
SMILESc1ccc(-c2ncc(-c3c(-c4cc(-c5ccccc5-c5ccc(-c6cccc7c6oc6ccccc67)nc5)cc(-c5ccccc5-c5ccc(-c6cccc7c6oc6ccccc67)nc5)c4)cccc3-c3cc(-c4ccccc4-c4ccc(-c5cccc6c5oc5ccccc56)nc4)cc(-c4ccccc4-c4ccc(-c5cccc6c5oc5ccccc56)nc4)c3)cn2)cc1
InChIInChI=1S/C120H72N6O4/c1-2-25-73(26-3-1)120-125-71-84(72-126-120)115-93(82-63-78(89-31-8-4-27-85(89)74-53-57-107(121-67-74)103-45-21-41-99-95-35-12-16-49-111(95)127-116(99)103)61-79(64-82)90-32-9-5-28-86(90)75-54-58-108(122-68-75)104-46-22-42-100-96-36-13-17-50-112(96)128-117(100)104)39-20-40-94(115)83-65-80(91-33-10-6-29-87(91)76-55-59-109(123-69-76)105-47-23-43-101-97-37-14-18-51-113(97)129-118(101)105)62-81(66-83)92-34-11-7-30-88(92)77-56-60-110(124-70-77)106-48-24-44-102-98-38-15-19-52-114(98)130-119(102)106/h1-72H
InChIKeyBCIBRMAGKHARQW-UHFFFAOYSA-N
XLogP32.33
TPSA129.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001661.93
LogP ≤ 532.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis[3,5-bis[2-(6-dibenzofuran-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyrimidine?
The IUPAC name of 5-[2,6-bis[3,5-bis[2-(6-dibenzofuran-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyrimidine (CID 139524764) is 5-[2,6-bis[3,5-bis[2-(6-dibenzofuran-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 5-[2,6-bis[3,5-bis[2-(6-dibenzofuran-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyrimidine?
The canonical SMILES for 5-[2,6-bis[3,5-bis[2-(6-dibenzofuran-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyrimidine is c1ccc(-c2ncc(-c3c(-c4cc(-c5ccccc5-c5ccc(-c6cccc7c6oc6ccccc67)nc5)cc(-c5ccccc5-c5ccc(-c6cccc7c6oc6ccccc67)nc5)c4)cccc3-c3cc(-c4ccccc4-c4ccc(-c5cccc6c5oc5ccccc56)nc4)cc(-c4ccccc4-c4ccc(-c5cccc6c5oc5ccccc56)nc4)c3)cn2)cc1.
What is the InChIKey of 5-[2,6-bis[3,5-bis[2-(6-dibenzofuran-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyrimidine?
The InChIKey is BCIBRMAGKHARQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H72N6O4/c1-2-25-73(26-3-1)120-125-71-84(72-126-120)115-93(82-63-78(89-31-8-4-27-85(89)74-53-57-107(121-67-74)103-45-21-41-99-95-35-12-16-49-111(95)127-116(99)103)61-79(64-82)90-32-9-5-28-86(90)75-54-58-108(122-68-75)104-46-22-42-100-96-36-13-17-50-112(96)128-117(100)104)39-20-40-94(115)83-65-80(91-33-10-6-29-87(91)76-55-59-109(123-69-76)105-47-23-43-101-97-37-14-18-51-113(97)129-118(101)105)62-81(66-83)92-34-11-7-30-88(92)77-56-60-110(124-70-77)106-48-24-44-102-98-38-15-19-52-114(98)130-119(102)106/h1-72H.
What are the key properties of 5-[2,6-bis[3,5-bis[2-(6-dibenzofuran-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyrimidine?
5-[2,6-bis[3,5-bis[2-(6-dibenzofuran-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyrimidine has a molecular weight of 1661.93 g/mol, XLogP of 32.33, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis[3,5-bis[2-(6-dibenzofuran-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 139524764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).