N-dibenzofuran-2-yl-15,16-diphenyl-N-(4-phenylphenyl)-19-(3-phenyl-2H-quinolin-1-yl)-23-propan-2-yl-12-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21(26),22,24-tridecaen-7-amine

C81H53F3N2O3 — CID 134402738

IUPACN-dibenzofuran-2-yl-15,16-diphenyl-N-(4-phenylphenyl)-19-(3-phenyl-2H-quinolin-1-yl)-23-propan-2-yl-12-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21(26),22,24-tridecaen-7-amine
SMILESCC(C)c1ccc2oc3c(c(N4CC(c5ccccc5)=Cc5ccccc54)cc4c(-c5ccccc5)c(-c5ccccc5)c5cc(C(F)(F)F)c6oc7cc(N(c8ccc(-c9ccccc9)cc8)c8ccc9oc%10ccccc%10c9c8)ccc7c6c5c43)c2c1
InChIInChI=1S/C81H53F3N2O3/c1-48(2)54-33-39-71-63(42-54)75-68(85-47-56(50-21-9-4-10-22-50)41-55-27-15-17-29-67(55)85)46-65-74(53-25-13-6-14-26-53)73(52-23-11-5-12-24-52)64-45-66(81(82,83)84)79-77(76(64)78(65)80(75)88-71)61-38-36-59(44-72(61)89-79)86(57-34-31-51(32-35-57)49-19-7-3-8-20-49)58-37-40-70-62(43-58)60-28-16-18-30-69(60)87-70/h3-46,48H,47H2,1-2H3
InChIKeyUBJPESUUVKVZNJ-UHFFFAOYSA-N
MW1159.32 g/mol
LogP24.00
Rot. Bonds9

About N-dibenzofuran-2-yl-15,16-diphenyl-N-(4-phenylphenyl)-19-(3-phenyl-2H-quinolin-1-yl)-23-propan-2-yl-12-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21(26),22,24-tridecaen-7-amine

N-dibenzofuran-2-yl-15,16-diphenyl-N-(4-phenylphenyl)-19-(3-phenyl-2H-quinolin-1-yl)-23-propan-2-yl-12-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21(26),22,24-tridecaen-7-amine (PubChem CID 134402738) has the molecular formula C81H53F3N2O3 and a molecular weight of 1159.32 g/mol. Its IUPAC name is N-dibenzofuran-2-yl-15,16-diphenyl-N-(4-phenylphenyl)-19-(3-phenyl-2H-quinolin-1-yl)-23-propan-2-yl-12-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21(26),22,24-tridecaen-7-amine.

Molecular Properties

Compound NameN-dibenzofuran-2-yl-15,16-diphenyl-N-(4-phenylphenyl)-19-(3-phenyl-2H-quinolin-1-yl)-23-propan-2-yl-12-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21(26),22,24-tridecaen-7-amine
PubChem CID134402738
Molecular FormulaC81H53F3N2O3
Molecular Weight1159.32 g/mol
Exact Mass1158.40
IUPAC NameN-dibenzofuran-2-yl-15,16-diphenyl-N-(4-phenylphenyl)-19-(3-phenyl-2H-quinolin-1-yl)-23-propan-2-yl-12-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21(26),22,24-tridecaen-7-amine
SMILESCC(C)c1ccc2oc3c(c(N4CC(c5ccccc5)=Cc5ccccc54)cc4c(-c5ccccc5)c(-c5ccccc5)c5cc(C(F)(F)F)c6oc7cc(N(c8ccc(-c9ccccc9)cc8)c8ccc9oc%10ccccc%10c9c8)ccc7c6c5c43)c2c1
InChIInChI=1S/C81H53F3N2O3/c1-48(2)54-33-39-71-63(42-54)75-68(85-47-56(50-21-9-4-10-22-50)41-55-27-15-17-29-67(55)85)46-65-74(53-25-13-6-14-26-53)73(52-23-11-5-12-24-52)64-45-66(81(82,83)84)79-77(76(64)78(65)80(75)88-71)61-38-36-59(44-72(61)89-79)86(57-34-31-51(32-35-57)49-19-7-3-8-20-49)58-37-40-70-62(43-58)60-28-16-18-30-69(60)87-70/h3-46,48H,47H2,1-2H3
InChIKeyUBJPESUUVKVZNJ-UHFFFAOYSA-N
XLogP24.00
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.32
LogP ≤ 524.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-dibenzofuran-2-yl-15,16-diphenyl-N-(4-phenylphenyl)-19-(3-phenyl-2H-quinolin-1-yl)-23-propan-2-yl-12-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21(26),22,24-tridecaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-2-yl-15,16-diphenyl-N-(4-phenylphenyl)-19-(3-phenyl-2H-quinolin-1-yl)-23-propan-2-yl-12-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21(26),22,24-tridecaen-7-amine?
The IUPAC name of N-dibenzofuran-2-yl-15,16-diphenyl-N-(4-phenylphenyl)-19-(3-phenyl-2H-quinolin-1-yl)-23-propan-2-yl-12-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21(26),22,24-tridecaen-7-amine (CID 134402738) is N-dibenzofuran-2-yl-15,16-diphenyl-N-(4-phenylphenyl)-19-(3-phenyl-2H-quinolin-1-yl)-23-propan-2-yl-12-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21(26),22,24-tridecaen-7-amine.
What is the SMILES notation for N-dibenzofuran-2-yl-15,16-diphenyl-N-(4-phenylphenyl)-19-(3-phenyl-2H-quinolin-1-yl)-23-propan-2-yl-12-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21(26),22,24-tridecaen-7-amine?
The canonical SMILES for N-dibenzofuran-2-yl-15,16-diphenyl-N-(4-phenylphenyl)-19-(3-phenyl-2H-quinolin-1-yl)-23-propan-2-yl-12-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21(26),22,24-tridecaen-7-amine is CC(C)c1ccc2oc3c(c(N4CC(c5ccccc5)=Cc5ccccc54)cc4c(-c5ccccc5)c(-c5ccccc5)c5cc(C(F)(F)F)c6oc7cc(N(c8ccc(-c9ccccc9)cc8)c8ccc9oc%10ccccc%10c9c8)ccc7c6c5c43)c2c1.
What is the InChIKey of N-dibenzofuran-2-yl-15,16-diphenyl-N-(4-phenylphenyl)-19-(3-phenyl-2H-quinolin-1-yl)-23-propan-2-yl-12-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21(26),22,24-tridecaen-7-amine?
The InChIKey is UBJPESUUVKVZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H53F3N2O3/c1-48(2)54-33-39-71-63(42-54)75-68(85-47-56(50-21-9-4-10-22-50)41-55-27-15-17-29-67(55)85)46-65-74(53-25-13-6-14-26-53)73(52-23-11-5-12-24-52)64-45-66(81(82,83)84)79-77(76(64)78(65)80(75)88-71)61-38-36-59(44-72(61)89-79)86(57-34-31-51(32-35-57)49-19-7-3-8-20-49)58-37-40-70-62(43-58)60-28-16-18-30-69(60)87-70/h3-46,48H,47H2,1-2H3.
What are the key properties of N-dibenzofuran-2-yl-15,16-diphenyl-N-(4-phenylphenyl)-19-(3-phenyl-2H-quinolin-1-yl)-23-propan-2-yl-12-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21(26),22,24-tridecaen-7-amine?
N-dibenzofuran-2-yl-15,16-diphenyl-N-(4-phenylphenyl)-19-(3-phenyl-2H-quinolin-1-yl)-23-propan-2-yl-12-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21(26),22,24-tridecaen-7-amine has a molecular weight of 1159.32 g/mol, XLogP of 24.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-2-yl-15,16-diphenyl-N-(4-phenylphenyl)-19-(3-phenyl-2H-quinolin-1-yl)-23-propan-2-yl-12-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2,4(9),5,7,11,13,15,17,19,21(26),22,24-tridecaen-7-amine is sourced from PubChem (CID 134402738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).