N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine

C60H39FN2O — CID 118371202

IUPACN-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine
SMILESCc1cc(N(c2c(F)cc(-c3ccccc3)cc2-c2ccccc2)c2cccc3c2oc2ccccc23)c2ccc3c(C)c4c(c5ccc1c2c35)c1ccccc1n4-c1ccccc1
InChIInChI=1S/C60H39FN2O/c1-36-33-53(47-31-30-43-37(2)58-57(48-32-29-42(36)55(47)56(43)48)46-24-12-14-26-51(46)62(58)41-21-10-5-11-22-41)63(52-27-16-25-45-44-23-13-15-28-54(44)64-60(45)52)59-49(39-19-8-4-9-20-39)34-40(35-50(59)61)38-17-6-3-7-18-38/h3-35H,1-2H3
InChIKeyJBNCMHAKBRFPHO-UHFFFAOYSA-N
MW822.98 g/mol
LogP17.14
Rot. Bonds6

About N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine

N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine (PubChem CID 118371202) has the molecular formula C60H39FN2O and a molecular weight of 822.98 g/mol. Its IUPAC name is N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine.

Molecular Properties

Compound NameN-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine
PubChem CID118371202
Molecular FormulaC60H39FN2O
Molecular Weight822.98 g/mol
Exact Mass822.30
IUPAC NameN-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine
SMILESCc1cc(N(c2c(F)cc(-c3ccccc3)cc2-c2ccccc2)c2cccc3c2oc2ccccc23)c2ccc3c(C)c4c(c5ccc1c2c35)c1ccccc1n4-c1ccccc1
InChIInChI=1S/C60H39FN2O/c1-36-33-53(47-31-30-43-37(2)58-57(48-32-29-42(36)55(47)56(43)48)46-24-12-14-26-51(46)62(58)41-21-10-5-11-22-41)63(52-27-16-25-45-44-23-13-15-28-54(44)64-60(45)52)59-49(39-19-8-4-9-20-39)34-40(35-50(59)61)38-17-6-3-7-18-38/h3-35H,1-2H3
InChIKeyJBNCMHAKBRFPHO-UHFFFAOYSA-N
XLogP17.14
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.98
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine?
The IUPAC name of N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine (CID 118371202) is N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine.
What is the SMILES notation for N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine?
The canonical SMILES for N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine is Cc1cc(N(c2c(F)cc(-c3ccccc3)cc2-c2ccccc2)c2cccc3c2oc2ccccc23)c2ccc3c(C)c4c(c5ccc1c2c35)c1ccccc1n4-c1ccccc1.
What is the InChIKey of N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine?
The InChIKey is JBNCMHAKBRFPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39FN2O/c1-36-33-53(47-31-30-43-37(2)58-57(48-32-29-42(36)55(47)56(43)48)46-24-12-14-26-51(46)62(58)41-21-10-5-11-22-41)63(52-27-16-25-45-44-23-13-15-28-54(44)64-60(45)52)59-49(39-19-8-4-9-20-39)34-40(35-50(59)61)38-17-6-3-7-18-38/h3-35H,1-2H3.
What are the key properties of N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine?
N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine has a molecular weight of 822.98 g/mol, XLogP of 17.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-4-yl-N-(2-fluoro-4,6-diphenylphenyl)-11,18-dimethyl-9-phenyl-9-azahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15,17,19(23),20-undecaen-16-amine is sourced from PubChem (CID 118371202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).