4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate

C72H69F18N4P3 — CID 10876998

IUPAC4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate
SMILESCC(C)(C)c1ccc(C[n+]2ccc(C#Cc3ccc(N(c4ccc(C#Cc5cc[n+](Cc6ccc(C(C)(C)C)cc6)cc5)cc4)c4ccc(C#Cc5cc[n+](Cc6ccc(C(C)(C)C)cc6)cc5)cc4)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C72H69N4.3F6P/c1-70(2,3)64-28-16-61(17-29-64)52-73-46-40-58(41-47-73)13-10-55-22-34-67(35-23-55)76(68-36-24-56(25-37-68)11-14-59-42-48-74(49-43-59)53-62-18-30-65(31-19-62)71(4,5)6)69-38-26-57(27-39-69)12-15-60-44-50-75(51-45-60)54-63-20-32-66(33-21-63)72(7,8)9;3*1-7(2,3,4,5)6/h16-51H,52-54H2,1-9H3;;;/q+3;3*-1
InChIKeyXWYKIJZUNIOEKS-UHFFFAOYSA-N
MW1425.26 g/mol
LogP24.40
Rot. Bonds9

About 4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate

4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate (PubChem CID 10876998) has the molecular formula C72H69F18N4P3 and a molecular weight of 1425.26 g/mol. Its IUPAC name is 4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate.

Molecular Properties

Compound Name4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate
PubChem CID10876998
Molecular FormulaC72H69F18N4P3
Molecular Weight1425.26 g/mol
Exact Mass1424.44
IUPAC Name4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate
SMILESCC(C)(C)c1ccc(C[n+]2ccc(C#Cc3ccc(N(c4ccc(C#Cc5cc[n+](Cc6ccc(C(C)(C)C)cc6)cc5)cc4)c4ccc(C#Cc5cc[n+](Cc6ccc(C(C)(C)C)cc6)cc5)cc4)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C72H69N4.3F6P/c1-70(2,3)64-28-16-61(17-29-64)52-73-46-40-58(41-47-73)13-10-55-22-34-67(35-23-55)76(68-36-24-56(25-37-68)11-14-59-42-48-74(49-43-59)53-62-18-30-65(31-19-62)71(4,5)6)69-38-26-57(27-39-69)12-15-60-44-50-75(51-45-60)54-63-20-32-66(33-21-63)72(7,8)9;3*1-7(2,3,4,5)6/h16-51H,52-54H2,1-9H3;;;/q+3;3*-1
InChIKeyXWYKIJZUNIOEKS-UHFFFAOYSA-N
XLogP24.40
TPSA14.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001425.26
LogP ≤ 524.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate?
The IUPAC name of 4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate (CID 10876998) is 4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate.
What is the SMILES notation for 4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate?
The canonical SMILES for 4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate is CC(C)(C)c1ccc(C[n+]2ccc(C#Cc3ccc(N(c4ccc(C#Cc5cc[n+](Cc6ccc(C(C)(C)C)cc6)cc5)cc4)c4ccc(C#Cc5cc[n+](Cc6ccc(C(C)(C)C)cc6)cc5)cc4)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate?
The InChIKey is XWYKIJZUNIOEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H69N4.3F6P/c1-70(2,3)64-28-16-61(17-29-64)52-73-46-40-58(41-47-73)13-10-55-22-34-67(35-23-55)76(68-36-24-56(25-37-68)11-14-59-42-48-74(49-43-59)53-62-18-30-65(31-19-62)71(4,5)6)69-38-26-57(27-39-69)12-15-60-44-50-75(51-45-60)54-63-20-32-66(33-21-63)72(7,8)9;3*1-7(2,3,4,5)6/h16-51H,52-54H2,1-9H3;;;/q+3;3*-1.
What are the key properties of 4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate?
4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate has a molecular weight of 1425.26 g/mol, XLogP of 24.40, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]-N,N-bis[4-[2-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]ethynyl]phenyl]aniline trihexafluorophosphate is sourced from PubChem (CID 10876998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).