4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

C51H36F2N2O — CID 121476823

IUPAC4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
SMILESCC(C)c1cc2c3c(cc4c5ccccc5c(N(c5ccccc5)c5ccc(F)cc5)cc4c3c1)-c1ccc(N(c3ccccc3)c3ccc(F)cc3)cc1O2
InChIInChI=1S/C51H36F2N2O/c1-32(2)33-27-46-45-31-48(55(37-13-7-4-8-14-37)39-23-19-35(53)20-24-39)42-16-10-9-15-41(42)44(45)30-47-43-26-25-40(29-49(43)56-50(28-33)51(46)47)54(36-11-5-3-6-12-36)38-21-17-34(52)18-22-38/h3-32H,1-2H3
InChIKeyPTHKYLAVKJWXFI-UHFFFAOYSA-N
MW730.86 g/mol
LogP15.26
Rot. Bonds7

About 4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (PubChem CID 121476823) has the molecular formula C51H36F2N2O and a molecular weight of 730.86 g/mol. Its IUPAC name is 4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.

Molecular Properties

Compound Name4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
PubChem CID121476823
Molecular FormulaC51H36F2N2O
Molecular Weight730.86 g/mol
Exact Mass730.28
IUPAC Name4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
SMILESCC(C)c1cc2c3c(cc4c5ccccc5c(N(c5ccccc5)c5ccc(F)cc5)cc4c3c1)-c1ccc(N(c3ccccc3)c3ccc(F)cc3)cc1O2
InChIInChI=1S/C51H36F2N2O/c1-32(2)33-27-46-45-31-48(55(37-13-7-4-8-14-37)39-23-19-35(53)20-24-39)42-16-10-9-15-41(42)44(45)30-47-43-26-25-40(29-49(43)56-50(28-33)51(46)47)54(36-11-5-3-6-12-36)38-21-17-34(52)18-22-38/h3-32H,1-2H3
InChIKeyPTHKYLAVKJWXFI-UHFFFAOYSA-N
XLogP15.26
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.86
LogP ≤ 515.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine with MolForge

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Related Compounds

6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
CID 58050655
4-N,17-N-bis(4-tert-butylphenyl)-4-N,17-N,8,23-tetraphenyl-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 121476814
4-N-dibenzothiophen-2-yl-8,23-dimethyl-4-N,17-N-diphenyl-17-N-(4-trimethylsilylphenyl)-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 140886250
6-N,6-N,12-N,12-N-tetrakis[3,5-di(propan-2-yl)phenyl]chrysene-6,12-diamine
CID 59514978
17-N-dibenzofuran-4-yl-8,23-dimethyl-4-N,4-N-diphenyl-17-N-(2-phenylphenyl)-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 121476773
6-N,12-N-di(dibenzofuran-2-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
CID 88598763
N-phenyl-N-(4-trimethylsilylphenyl)-4-[4-(N-(4-trimethylsilylphenyl)anilino)phenyl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 140868277
4-N,17-N-di(dibenzofuran-4-yl)-8,23-dimethyl-17-N-phenyl-4-N-(2-phenylphenyl)-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 121476765
ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 91063235
2-(difluoromethyl)-6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-bis(4-iodophenyl)chrysene-6,12-diamine
CID 162551778
N,N-diphenyl-4-[6-(N-phenylanilino)naphthalen-2-yl]-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
CID 118149021
4-(N-[17-(N-(4-isocyanophenyl)anilino)-8,23-bis(trimethylsilyl)-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-dodecaen-4-yl]anilino)benzonitrile
CID 140886234

Frequently Asked Questions

What is the IUPAC name of 4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The IUPAC name of 4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (CID 121476823) is 4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.
What is the SMILES notation for 4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The canonical SMILES for 4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is CC(C)c1cc2c3c(cc4c5ccccc5c(N(c5ccccc5)c5ccc(F)cc5)cc4c3c1)-c1ccc(N(c3ccccc3)c3ccc(F)cc3)cc1O2.
What is the InChIKey of 4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The InChIKey is PTHKYLAVKJWXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36F2N2O/c1-32(2)33-27-46-45-31-48(55(37-13-7-4-8-14-37)39-23-19-35(53)20-24-39)42-16-10-9-15-41(42)44(45)30-47-43-26-25-40(29-49(43)56-50(28-33)51(46)47)54(36-11-5-3-6-12-36)38-21-17-34(52)18-22-38/h3-32H,1-2H3.
What are the key properties of 4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine has a molecular weight of 730.86 g/mol, XLogP of 15.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,17-N-bis(4-fluorophenyl)-4-N,17-N-diphenyl-23-propan-2-yl-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is sourced from PubChem (CID 121476823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).