N,1-diphenyl-1-[15-(9-phenyl-4aH-acridin-10-yl)-8-propan-2-yl-22-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,15,17,19,21,23,25-tridecaen-18-yl]methanimine

C62H41F3N2O2 — CID 134401786

IUPACN,1-diphenyl-1-[15-(9-phenyl-4aH-acridin-10-yl)-8-propan-2-yl-22-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,15,17,19,21,23,25-tridecaen-18-yl]methanimine
SMILESCC(C)c1cccc2c1oc1ccc3c(N4c5ccccc5C(c5ccccc5)=C5C=CC=CC54)cc4c(/C(=N/c5ccccc5)c5ccccc5)cc5c(oc6cccc(C(F)(F)F)c65)c4c3c12
InChIInChI=1S/C62H41F3N2O2/c1-36(2)40-26-16-27-44-56-53(68-60(40)44)33-32-43-51(67-49-29-14-12-24-41(49)54(37-18-6-3-7-19-37)42-25-13-15-30-50(42)67)35-45-46(59(38-20-8-4-9-21-38)66-39-22-10-5-11-23-39)34-47-55-48(62(63,64)65)28-17-31-52(55)69-61(47)58(45)57(43)56/h3-36,49H,1-2H3/b66-59+
InChIKeyNBFOQIKDVNWAHW-YWEYMFJHSA-N
MW903.02 g/mol
LogP17.55
Rot. Bonds6

About N,1-diphenyl-1-[15-(9-phenyl-4aH-acridin-10-yl)-8-propan-2-yl-22-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,15,17,19,21,23,25-tridecaen-18-yl]methanimine

N,1-diphenyl-1-[15-(9-phenyl-4aH-acridin-10-yl)-8-propan-2-yl-22-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,15,17,19,21,23,25-tridecaen-18-yl]methanimine (PubChem CID 134401786) has the molecular formula C62H41F3N2O2 and a molecular weight of 903.02 g/mol. Its IUPAC name is N,1-diphenyl-1-[15-(9-phenyl-4aH-acridin-10-yl)-8-propan-2-yl-22-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,15,17,19,21,23,25-tridecaen-18-yl]methanimine.

Molecular Properties

Compound NameN,1-diphenyl-1-[15-(9-phenyl-4aH-acridin-10-yl)-8-propan-2-yl-22-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,15,17,19,21,23,25-tridecaen-18-yl]methanimine
PubChem CID134401786
Molecular FormulaC62H41F3N2O2
Molecular Weight903.02 g/mol
Exact Mass902.31
IUPAC NameN,1-diphenyl-1-[15-(9-phenyl-4aH-acridin-10-yl)-8-propan-2-yl-22-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,15,17,19,21,23,25-tridecaen-18-yl]methanimine
SMILESCC(C)c1cccc2c1oc1ccc3c(N4c5ccccc5C(c5ccccc5)=C5C=CC=CC54)cc4c(/C(=N/c5ccccc5)c5ccccc5)cc5c(oc6cccc(C(F)(F)F)c65)c4c3c12
InChIInChI=1S/C62H41F3N2O2/c1-36(2)40-26-16-27-44-56-53(68-60(40)44)33-32-43-51(67-49-29-14-12-24-41(49)54(37-18-6-3-7-19-37)42-25-13-15-30-50(42)67)35-45-46(59(38-20-8-4-9-21-38)66-39-22-10-5-11-23-39)34-47-55-48(62(63,64)65)28-17-31-52(55)69-61(47)58(45)57(43)56/h3-36,49H,1-2H3/b66-59+
InChIKeyNBFOQIKDVNWAHW-YWEYMFJHSA-N
XLogP17.55
TPSA41.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.02
LogP ≤ 517.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,1-diphenyl-1-[15-(9-phenyl-4aH-acridin-10-yl)-8-propan-2-yl-22-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,15,17,19,21,23,25-tridecaen-18-yl]methanimine?
The IUPAC name of N,1-diphenyl-1-[15-(9-phenyl-4aH-acridin-10-yl)-8-propan-2-yl-22-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,15,17,19,21,23,25-tridecaen-18-yl]methanimine (CID 134401786) is N,1-diphenyl-1-[15-(9-phenyl-4aH-acridin-10-yl)-8-propan-2-yl-22-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,15,17,19,21,23,25-tridecaen-18-yl]methanimine.
What is the SMILES notation for N,1-diphenyl-1-[15-(9-phenyl-4aH-acridin-10-yl)-8-propan-2-yl-22-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,15,17,19,21,23,25-tridecaen-18-yl]methanimine?
The canonical SMILES for N,1-diphenyl-1-[15-(9-phenyl-4aH-acridin-10-yl)-8-propan-2-yl-22-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,15,17,19,21,23,25-tridecaen-18-yl]methanimine is CC(C)c1cccc2c1oc1ccc3c(N4c5ccccc5C(c5ccccc5)=C5C=CC=CC54)cc4c(/C(=N/c5ccccc5)c5ccccc5)cc5c(oc6cccc(C(F)(F)F)c65)c4c3c12.
What is the InChIKey of N,1-diphenyl-1-[15-(9-phenyl-4aH-acridin-10-yl)-8-propan-2-yl-22-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,15,17,19,21,23,25-tridecaen-18-yl]methanimine?
The InChIKey is NBFOQIKDVNWAHW-YWEYMFJHSA-N. The full InChI is InChI=1S/C62H41F3N2O2/c1-36(2)40-26-16-27-44-56-53(68-60(40)44)33-32-43-51(67-49-29-14-12-24-41(49)54(37-18-6-3-7-19-37)42-25-13-15-30-50(42)67)35-45-46(59(38-20-8-4-9-21-38)66-39-22-10-5-11-23-39)34-47-55-48(62(63,64)65)28-17-31-52(55)69-61(47)58(45)57(43)56/h3-36,49H,1-2H3/b66-59+.
What are the key properties of N,1-diphenyl-1-[15-(9-phenyl-4aH-acridin-10-yl)-8-propan-2-yl-22-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,15,17,19,21,23,25-tridecaen-18-yl]methanimine?
N,1-diphenyl-1-[15-(9-phenyl-4aH-acridin-10-yl)-8-propan-2-yl-22-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,15,17,19,21,23,25-tridecaen-18-yl]methanimine has a molecular weight of 903.02 g/mol, XLogP of 17.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-diphenyl-1-[15-(9-phenyl-4aH-acridin-10-yl)-8-propan-2-yl-22-(trifluoromethyl)-10,27-dioxaheptacyclo[15.11.0.02,14.03,11.04,9.020,28.021,26]octacosa-1(28),2(14),3(11),4(9),5,7,12,15,17,19,21,23,25-tridecaen-18-yl]methanimine is sourced from PubChem (CID 134401786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).