3-[[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol

C60H48N2O2 — CID 135519296

IUPAC3-[[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol
SMILESOc1c(/C=N/[C@@H]2CCCC[C@H]2NCc2cc3ccccc3c(-c3c(-c4ccccc4)ccc4ccccc34)c2O)cc2ccccc2c1-c1c(-c2ccccc2)ccc2ccccc12
InChIInChI=1S/C60H48N2O2/c63-59-45(35-43-23-9-13-27-49(43)57(59)55-47-25-11-7-21-41(47)31-33-51(55)39-17-3-1-4-18-39)37-61-53-29-15-16-30-54(53)62-38-46-36-44-24-10-14-28-50(44)58(60(46)64)56-48-26-12-8-22-42(48)32-34-52(56)40-19-5-2-6-20-40/h1-14,17-28,31-37,53-54,62-64H,15-16,29-30,38H2/b61-37+/t53-,54-/m1/s1
InChIKeyJVTJZIHEUGBBFX-AZEUBMPPSA-N
MW829.06 g/mol
LogP14.90
Rot. Bonds9

About 3-[[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol

3-[[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol (PubChem CID 135519296) has the molecular formula C60H48N2O2 and a molecular weight of 829.06 g/mol. Its IUPAC name is 3-[[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol.

Molecular Properties

Compound Name3-[[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol
PubChem CID135519296
Molecular FormulaC60H48N2O2
Molecular Weight829.06 g/mol
Exact Mass828.37
IUPAC Name3-[[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol
SMILESOc1c(/C=N/[C@@H]2CCCC[C@H]2NCc2cc3ccccc3c(-c3c(-c4ccccc4)ccc4ccccc34)c2O)cc2ccccc2c1-c1c(-c2ccccc2)ccc2ccccc12
InChIInChI=1S/C60H48N2O2/c63-59-45(35-43-23-9-13-27-49(43)57(59)55-47-25-11-7-21-41(47)31-33-51(55)39-17-3-1-4-18-39)37-61-53-29-15-16-30-54(53)62-38-46-36-44-24-10-14-28-50(44)58(60(46)64)56-48-26-12-8-22-42(48)32-34-52(56)40-19-5-2-6-20-40/h1-14,17-28,31-37,53-54,62-64H,15-16,29-30,38H2/b61-37+/t53-,54-/m1/s1
InChIKeyJVTJZIHEUGBBFX-AZEUBMPPSA-N
XLogP14.90
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.06
LogP ≤ 514.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol?
The IUPAC name of 3-[[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol (CID 135519296) is 3-[[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol.
What is the SMILES notation for 3-[[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol?
The canonical SMILES for 3-[[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol is Oc1c(/C=N/[C@@H]2CCCC[C@H]2NCc2cc3ccccc3c(-c3c(-c4ccccc4)ccc4ccccc34)c2O)cc2ccccc2c1-c1c(-c2ccccc2)ccc2ccccc12.
What is the InChIKey of 3-[[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol?
The InChIKey is JVTJZIHEUGBBFX-AZEUBMPPSA-N. The full InChI is InChI=1S/C60H48N2O2/c63-59-45(35-43-23-9-13-27-49(43)57(59)55-47-25-11-7-21-41(47)31-33-51(55)39-17-3-1-4-18-39)37-61-53-29-15-16-30-54(53)62-38-46-36-44-24-10-14-28-50(44)58(60(46)64)56-48-26-12-8-22-42(48)32-34-52(56)40-19-5-2-6-20-40/h1-14,17-28,31-37,53-54,62-64H,15-16,29-30,38H2/b61-37+/t53-,54-/m1/s1.
What are the key properties of 3-[[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol?
3-[[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol has a molecular weight of 829.06 g/mol, XLogP of 14.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R,2R)-2-[[3-hydroxy-4-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methylideneamino]cyclohexyl]amino]methyl]-1-(2-phenylnaphthalen-1-yl)naphthalen-2-ol is sourced from PubChem (CID 135519296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).