4-N-(2-fluoro-4,6-diphenylphenyl)-8,23-dimethyl-4-N-phenyl-17-N-(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

C67H46FN3O — CID 121476783

IUPAC4-N-(2-fluoro-4,6-diphenylphenyl)-8,23-dimethyl-4-N-phenyl-17-N-(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
SMILESCc1ccc2c(N(c3ccccc3)c3c(F)cc(-c4ccccc4)cc3-c3ccccc3)cc3c4cc(C)cc5c4c(cc3c2c1)-c1ccc(N(c2ccccn2)c2ccccc2-c2ccccc2)cc1O5
InChIInChI=1S/C67H46FN3O/c1-43-30-32-52-55(35-43)56-41-59-53-33-31-50(70(65-29-17-18-34-69-65)61-28-16-15-27-51(61)46-21-9-4-10-22-46)40-63(53)72-64-37-44(2)36-58(66(59)64)57(56)42-62(52)71(49-25-13-6-14-26-49)67-54(47-23-11-5-12-24-47)38-48(39-60(67)68)45-19-7-3-8-20-45/h3-42H,1-2H3
InChIKeyUYJFZPLLSNUMJS-UHFFFAOYSA-N
MW928.12 g/mol
LogP19.01
Rot. Bonds9

About 4-N-(2-fluoro-4,6-diphenylphenyl)-8,23-dimethyl-4-N-phenyl-17-N-(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

4-N-(2-fluoro-4,6-diphenylphenyl)-8,23-dimethyl-4-N-phenyl-17-N-(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (PubChem CID 121476783) has the molecular formula C67H46FN3O and a molecular weight of 928.12 g/mol. Its IUPAC name is 4-N-(2-fluoro-4,6-diphenylphenyl)-8,23-dimethyl-4-N-phenyl-17-N-(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.

Molecular Properties

Compound Name4-N-(2-fluoro-4,6-diphenylphenyl)-8,23-dimethyl-4-N-phenyl-17-N-(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
PubChem CID121476783
Molecular FormulaC67H46FN3O
Molecular Weight928.12 g/mol
Exact Mass927.36
IUPAC Name4-N-(2-fluoro-4,6-diphenylphenyl)-8,23-dimethyl-4-N-phenyl-17-N-(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
SMILESCc1ccc2c(N(c3ccccc3)c3c(F)cc(-c4ccccc4)cc3-c3ccccc3)cc3c4cc(C)cc5c4c(cc3c2c1)-c1ccc(N(c2ccccn2)c2ccccc2-c2ccccc2)cc1O5
InChIInChI=1S/C67H46FN3O/c1-43-30-32-52-55(35-43)56-41-59-53-33-31-50(70(65-29-17-18-34-69-65)61-28-16-15-27-51(61)46-21-9-4-10-22-46)40-63(53)72-64-37-44(2)36-58(66(59)64)57(56)42-62(52)71(49-25-13-6-14-26-49)67-54(47-23-11-5-12-24-47)38-48(39-60(67)68)45-19-7-3-8-20-45/h3-42H,1-2H3
InChIKeyUYJFZPLLSNUMJS-UHFFFAOYSA-N
XLogP19.01
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.12
LogP ≤ 519.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-N-(2-fluoro-4,6-diphenylphenyl)-8,23-dimethyl-4-N-phenyl-17-N-(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-fluoro-4,6-diphenylphenyl)-8,23-dimethyl-4-N-phenyl-17-N-(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The IUPAC name of 4-N-(2-fluoro-4,6-diphenylphenyl)-8,23-dimethyl-4-N-phenyl-17-N-(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (CID 121476783) is 4-N-(2-fluoro-4,6-diphenylphenyl)-8,23-dimethyl-4-N-phenyl-17-N-(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.
What is the SMILES notation for 4-N-(2-fluoro-4,6-diphenylphenyl)-8,23-dimethyl-4-N-phenyl-17-N-(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The canonical SMILES for 4-N-(2-fluoro-4,6-diphenylphenyl)-8,23-dimethyl-4-N-phenyl-17-N-(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is Cc1ccc2c(N(c3ccccc3)c3c(F)cc(-c4ccccc4)cc3-c3ccccc3)cc3c4cc(C)cc5c4c(cc3c2c1)-c1ccc(N(c2ccccn2)c2ccccc2-c2ccccc2)cc1O5.
What is the InChIKey of 4-N-(2-fluoro-4,6-diphenylphenyl)-8,23-dimethyl-4-N-phenyl-17-N-(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The InChIKey is UYJFZPLLSNUMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46FN3O/c1-43-30-32-52-55(35-43)56-41-59-53-33-31-50(70(65-29-17-18-34-69-65)61-28-16-15-27-51(61)46-21-9-4-10-22-46)40-63(53)72-64-37-44(2)36-58(66(59)64)57(56)42-62(52)71(49-25-13-6-14-26-49)67-54(47-23-11-5-12-24-47)38-48(39-60(67)68)45-19-7-3-8-20-45/h3-42H,1-2H3.
What are the key properties of 4-N-(2-fluoro-4,6-diphenylphenyl)-8,23-dimethyl-4-N-phenyl-17-N-(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
4-N-(2-fluoro-4,6-diphenylphenyl)-8,23-dimethyl-4-N-phenyl-17-N-(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine has a molecular weight of 928.12 g/mol, XLogP of 19.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-fluoro-4,6-diphenylphenyl)-8,23-dimethyl-4-N-phenyl-17-N-(2-phenylphenyl)-17-N-pyridin-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is sourced from PubChem (CID 121476783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).