1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol

C60H42F4N2O2 — CID 136732113

IUPAC1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol
SMILESOc1c(/C=N\[C@H]2CCCC[C@@H]2/N=C/c2cc3ccccc3c(-c3c(-c4c(F)cccc4F)ccc4ccccc34)c2O)cc2ccccc2c1-c1c(-c2c(F)cccc2F)ccc2ccccc12
InChIInChI=1S/C60H42F4N2O2/c61-47-21-11-22-48(62)55(47)45-29-27-35-13-1-5-17-41(35)53(45)57-43-19-7-3-15-37(43)31-39(59(57)67)33-65-51-25-9-10-26-52(51)66-34-40-32-38-16-4-8-20-44(38)58(60(40)68)54-42-18-6-2-14-36(42)28-30-46(54)56-49(63)23-12-24-50(56)64/h1-8,11-24,27-34,51-52,67-68H,9-10,25-26H2/b65-33-,66-34+/t51-,52-/m0/s1
InChIKeyJQQDLVLNEHPCBD-MGTMZVIESA-N
MW899.00 g/mol
LogP15.78
Rot. Bonds8

About 1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol

1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol (PubChem CID 136732113) has the molecular formula C60H42F4N2O2 and a molecular weight of 899.00 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol
PubChem CID136732113
Molecular FormulaC60H42F4N2O2
Molecular Weight899.00 g/mol
Exact Mass898.32
IUPAC Name1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol
SMILESOc1c(/C=N\[C@H]2CCCC[C@@H]2/N=C/c2cc3ccccc3c(-c3c(-c4c(F)cccc4F)ccc4ccccc34)c2O)cc2ccccc2c1-c1c(-c2c(F)cccc2F)ccc2ccccc12
InChIInChI=1S/C60H42F4N2O2/c61-47-21-11-22-48(62)55(47)45-29-27-35-13-1-5-17-41(35)53(45)57-43-19-7-3-15-37(43)31-39(59(57)67)33-65-51-25-9-10-26-52(51)66-34-40-32-38-16-4-8-20-44(38)58(60(40)68)54-42-18-6-2-14-36(42)28-30-46(54)56-49(63)23-12-24-50(56)64/h1-8,11-24,27-34,51-52,67-68H,9-10,25-26H2/b65-33-,66-34+/t51-,52-/m0/s1
InChIKeyJQQDLVLNEHPCBD-MGTMZVIESA-N
XLogP15.78
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.00
LogP ≤ 515.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol?
The IUPAC name of 1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol (CID 136732113) is 1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol is Oc1c(/C=N\[C@H]2CCCC[C@@H]2/N=C/c2cc3ccccc3c(-c3c(-c4c(F)cccc4F)ccc4ccccc34)c2O)cc2ccccc2c1-c1c(-c2c(F)cccc2F)ccc2ccccc12.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol?
The InChIKey is JQQDLVLNEHPCBD-MGTMZVIESA-N. The full InChI is InChI=1S/C60H42F4N2O2/c61-47-21-11-22-48(62)55(47)45-29-27-35-13-1-5-17-41(35)53(45)57-43-19-7-3-15-37(43)31-39(59(57)67)33-65-51-25-9-10-26-52(51)66-34-40-32-38-16-4-8-20-44(38)58(60(40)68)54-42-18-6-2-14-36(42)28-30-46(54)56-49(63)23-12-24-50(56)64/h1-8,11-24,27-34,51-52,67-68H,9-10,25-26H2/b65-33-,66-34+/t51-,52-/m0/s1.
What are the key properties of 1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol?
1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol has a molecular weight of 899.00 g/mol, XLogP of 15.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-[[(1S,2S)-2-[[4-[2-(2,6-difluorophenyl)naphthalen-1-yl]-3-hydroxynaphthalen-2-yl]methylideneamino]cyclohexyl]iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 136732113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).