1-[4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-(4-tert-butylphenyl)-2,6-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyridin-1-ium

C99H70N13+ — CID 132525493

IUPAC1-[4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-(4-tert-butylphenyl)-2,6-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyridin-1-ium
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)[n+](-c3ccc(-c4cc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)c4)cc3)c(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)c2)cc1
InChIInChI=1S/C99H70N13/c1-99(2,3)79-40-36-67(37-41-79)78-63-97(69-32-28-65(29-33-69)74-55-89(81-20-4-12-44-100-81)108-90(56-74)82-21-5-13-45-101-82)112(98(64-78)70-34-30-66(31-35-70)75-57-91(83-22-6-14-46-102-83)109-92(58-75)84-23-7-15-47-103-84)80-42-38-68(39-43-80)71-52-72(76-59-93(85-24-8-16-48-104-85)110-94(60-76)86-25-9-17-49-105-86)54-73(53-71)77-61-95(87-26-10-18-50-106-87)111-96(62-77)88-27-11-19-51-107-88/h4-64H,1-3H3/q+1
InChIKeyWYBONORVSAPCLM-UHFFFAOYSA-N
MW1441.74 g/mol
LogP22.67
Rot. Bonds17

About 1-[4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-(4-tert-butylphenyl)-2,6-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyridin-1-ium

1-[4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-(4-tert-butylphenyl)-2,6-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyridin-1-ium (PubChem CID 132525493) has the molecular formula C99H70N13+ and a molecular weight of 1441.74 g/mol. Its IUPAC name is 1-[4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-(4-tert-butylphenyl)-2,6-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-(4-tert-butylphenyl)-2,6-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyridin-1-ium
PubChem CID132525493
Molecular FormulaC99H70N13+
Molecular Weight1441.74 g/mol
Exact Mass1440.59
IUPAC Name1-[4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-(4-tert-butylphenyl)-2,6-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyridin-1-ium
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)[n+](-c3ccc(-c4cc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)c4)cc3)c(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)c2)cc1
InChIInChI=1S/C99H70N13/c1-99(2,3)79-40-36-67(37-41-79)78-63-97(69-32-28-65(29-33-69)74-55-89(81-20-4-12-44-100-81)108-90(56-74)82-21-5-13-45-101-82)112(98(64-78)70-34-30-66(31-35-70)75-57-91(83-22-6-14-46-102-83)109-92(58-75)84-23-7-15-47-103-84)80-42-38-68(39-43-80)71-52-72(76-59-93(85-24-8-16-48-104-85)110-94(60-76)86-25-9-17-49-105-86)54-73(53-71)77-61-95(87-26-10-18-50-106-87)111-96(62-77)88-27-11-19-51-107-88/h4-64H,1-3H3/q+1
InChIKeyWYBONORVSAPCLM-UHFFFAOYSA-N
XLogP22.67
TPSA158.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001441.74
LogP ≤ 522.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-(4-tert-butylphenyl)-2,6-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyridin-1-ium with MolForge

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Related Compounds

4-[4-[3-[3,5-bis[3-[3,5-bis[3-(4-tert-butylphenoxy)propoxy]phenoxy]propoxy]phenoxy]propoxy]phenyl]-2,6-dipyridin-2-ylpyridine
CID 101086781
4-(3,5-ditert-butylphenyl)-2-naphthalen-2-yl-6-pyridin-2-ylpyridine
CID 132607748
2,6-dipyridin-2-yl-4-[4-(trifluoromethyl)phenyl]pyridine
CID 58672250
4-[4-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-methoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 122221010
ethane;4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine
CID 142185712
2,6-dipyridin-2-yl-4-[4-[3-pyridin-2-yl-5-(6-pyridin-2-yl-3-pyridinyl)phenyl]phenyl]pyridine
CID 126730919
4-[3-(4-methoxyphenyl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 86064133
4-[4-[2-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 122364716
4-[3-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 102048585
chloroplatinum(1+);4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine;chloride
CID 165430889
2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-[2-pyridin-2-yl-6-[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]pyridine
CID 15448140
1,2,4-triphenyl-6-pyridin-2-ylpyridin-1-ium tetrafluoroborate
CID 13016817

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-(4-tert-butylphenyl)-2,6-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyridin-1-ium?
The IUPAC name of 1-[4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-(4-tert-butylphenyl)-2,6-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyridin-1-ium (CID 132525493) is 1-[4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-(4-tert-butylphenyl)-2,6-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 1-[4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-(4-tert-butylphenyl)-2,6-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyridin-1-ium?
The canonical SMILES for 1-[4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-(4-tert-butylphenyl)-2,6-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyridin-1-ium is CC(C)(C)c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)[n+](-c3ccc(-c4cc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)cc(-c5cc(-c6ccccn6)nc(-c6ccccn6)c5)c4)cc3)c(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)c2)cc1.
What is the InChIKey of 1-[4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-(4-tert-butylphenyl)-2,6-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyridin-1-ium?
The InChIKey is WYBONORVSAPCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H70N13/c1-99(2,3)79-40-36-67(37-41-79)78-63-97(69-32-28-65(29-33-69)74-55-89(81-20-4-12-44-100-81)108-90(56-74)82-21-5-13-45-101-82)112(98(64-78)70-34-30-66(31-35-70)75-57-91(83-22-6-14-46-102-83)109-92(58-75)84-23-7-15-47-103-84)80-42-38-68(39-43-80)71-52-72(76-59-93(85-24-8-16-48-104-85)110-94(60-76)86-25-9-17-49-105-86)54-73(53-71)77-61-95(87-26-10-18-50-106-87)111-96(62-77)88-27-11-19-51-107-88/h4-64H,1-3H3/q+1.
What are the key properties of 1-[4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-(4-tert-butylphenyl)-2,6-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyridin-1-ium?
1-[4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-(4-tert-butylphenyl)-2,6-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyridin-1-ium has a molecular weight of 1441.74 g/mol, XLogP of 22.67, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-4-(4-tert-butylphenyl)-2,6-bis[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 132525493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).