N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine

C52H30F6N6O2 — CID 147968672

IUPACN-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine
SMILESFC(F)(F)c1cnc(N=C2Nc3cccc4cc(-c5ccc(-c6cc7c8c(cccc8c6)NC7=Nc6ncc(C(F)(F)F)cc6Oc6ccccc6)cc5)cc2c34)c(Oc2ccccc2)c1
InChIInChI=1S/C52H30F6N6O2/c53-51(54,55)35-25-43(65-37-11-3-1-4-12-37)49(59-27-35)63-47-39-23-33(21-31-9-7-15-41(61-47)45(31)39)29-17-19-30(20-18-29)34-22-32-10-8-16-42-46(32)40(24-34)48(62-42)64-50-44(66-38-13-5-2-6-14-38)26-36(28-60-50)52(56,57)58/h1-28H,(H,59,61,63)(H,60,62,64)
InChIKeyIQXMQUSYYGGQGJ-UHFFFAOYSA-N
MW884.84 g/mol
LogP14.75
Rot. Bonds8

About N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine

N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine (PubChem CID 147968672) has the molecular formula C52H30F6N6O2 and a molecular weight of 884.84 g/mol. Its IUPAC name is N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine.

Molecular Properties

Compound NameN-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine
PubChem CID147968672
Molecular FormulaC52H30F6N6O2
Molecular Weight884.84 g/mol
Exact Mass884.23
IUPAC NameN-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine
SMILESFC(F)(F)c1cnc(N=C2Nc3cccc4cc(-c5ccc(-c6cc7c8c(cccc8c6)NC7=Nc6ncc(C(F)(F)F)cc6Oc6ccccc6)cc5)cc2c34)c(Oc2ccccc2)c1
InChIInChI=1S/C52H30F6N6O2/c53-51(54,55)35-25-43(65-37-11-3-1-4-12-37)49(59-27-35)63-47-39-23-33(21-31-9-7-15-41(61-47)45(31)39)29-17-19-30(20-18-29)34-22-32-10-8-16-42-46(32)40(24-34)48(62-42)64-50-44(66-38-13-5-2-6-14-38)26-36(28-60-50)52(56,57)58/h1-28H,(H,59,61,63)(H,60,62,64)
InChIKeyIQXMQUSYYGGQGJ-UHFFFAOYSA-N
XLogP14.75
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.84
LogP ≤ 514.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine?
The IUPAC name of N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine (CID 147968672) is N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine.
What is the SMILES notation for N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine?
The canonical SMILES for N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine is FC(F)(F)c1cnc(N=C2Nc3cccc4cc(-c5ccc(-c6cc7c8c(cccc8c6)NC7=Nc6ncc(C(F)(F)F)cc6Oc6ccccc6)cc5)cc2c34)c(Oc2ccccc2)c1.
What is the InChIKey of N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine?
The InChIKey is IQXMQUSYYGGQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30F6N6O2/c53-51(54,55)35-25-43(65-37-11-3-1-4-12-37)49(59-27-35)63-47-39-23-33(21-31-9-7-15-41(61-47)45(31)39)29-17-19-30(20-18-29)34-22-32-10-8-16-42-46(32)40(24-34)48(62-42)64-50-44(66-38-13-5-2-6-14-38)26-36(28-60-50)52(56,57)58/h1-28H,(H,59,61,63)(H,60,62,64).
What are the key properties of N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine?
N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine has a molecular weight of 884.84 g/mol, XLogP of 14.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]-4-[4-[2-[[3-phenoxy-5-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-4-yl]phenyl]-1H-benzo[cd]indol-2-imine is sourced from PubChem (CID 147968672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).