7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]-1H-naphthalene-2,2-diol

C50H56O2 — CID 126752022

IUPAC7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]-1H-naphthalene-2,2-diol
SMILESCCCC1CCC(c2ccc(-c3ccc4c(c3)C(c3cccc5ccc(-c6ccc(C7CCC(CCC)CC7)cc6)cc35)C(O)(O)C=C4)cc2)CC1
InChIInChI=1S/C50H56O2/c1-3-6-34-10-14-36(15-11-34)38-18-22-40(23-19-38)44-28-26-42-8-5-9-46(47(42)32-44)49-48-33-45(29-27-43(48)30-31-50(49,51)52)41-24-20-39(21-25-41)37-16-12-35(7-4-2)13-17-37/h5,8-9,18-37,49,51-52H,3-4,6-7,10-17H2,1-2H3
InChIKeyBJGOUPSGLYIFCS-UHFFFAOYSA-N
MW689.00 g/mol
LogP13.16
Rot. Bonds9

About 7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]-1H-naphthalene-2,2-diol

7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]-1H-naphthalene-2,2-diol (PubChem CID 126752022) has the molecular formula C50H56O2 and a molecular weight of 689.00 g/mol. Its IUPAC name is 7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]-1H-naphthalene-2,2-diol.

Molecular Properties

Compound Name7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]-1H-naphthalene-2,2-diol
PubChem CID126752022
Molecular FormulaC50H56O2
Molecular Weight689.00 g/mol
Exact Mass688.43
IUPAC Name7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]-1H-naphthalene-2,2-diol
SMILESCCCC1CCC(c2ccc(-c3ccc4c(c3)C(c3cccc5ccc(-c6ccc(C7CCC(CCC)CC7)cc6)cc35)C(O)(O)C=C4)cc2)CC1
InChIInChI=1S/C50H56O2/c1-3-6-34-10-14-36(15-11-34)38-18-22-40(23-19-38)44-28-26-42-8-5-9-46(47(42)32-44)49-48-33-45(29-27-43(48)30-31-50(49,51)52)41-24-20-39(21-25-41)37-16-12-35(7-4-2)13-17-37/h5,8-9,18-37,49,51-52H,3-4,6-7,10-17H2,1-2H3
InChIKeyBJGOUPSGLYIFCS-UHFFFAOYSA-N
XLogP13.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.00
LogP ≤ 513.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]naphthalene
CID 162014078
2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-(4-propylcyclohexyl)benzene
CID 54571988
6-[4-(4-ethylcyclohexyl)phenyl]-1,1,2,2-tetrafluoronaphthalene
CID 139850270
1-methoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene;4-[4-(4-propylcyclohexyl)phenyl]phenol
CID 160756551
1-phenyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 54467761
2-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]phenyl]-1-(4-propylcyclohexyl)benzene
CID 21265243
1-chloro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118912523
1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152
2-methyl-4-[4-(4-nonylcyclohexyl)phenyl]-1-(4-propylcyclohexyl)benzene
CID 19008131
1,1,2,2-tetrafluoro-6-[4-(4-propylcyclohexyl)cyclohexyl]naphthalene
CID 139850129
4-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile
CID 22590745
3,3,4,4-tetrafluoro-7-[4-(4-propylcyclohexyl)phenyl]-1,2-dihydronaphthalene
CID 139850222

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]-1H-naphthalene-2,2-diol?
The IUPAC name of 7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]-1H-naphthalene-2,2-diol (CID 126752022) is 7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]-1H-naphthalene-2,2-diol.
What is the SMILES notation for 7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]-1H-naphthalene-2,2-diol?
The canonical SMILES for 7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]-1H-naphthalene-2,2-diol is CCCC1CCC(c2ccc(-c3ccc4c(c3)C(c3cccc5ccc(-c6ccc(C7CCC(CCC)CC7)cc6)cc35)C(O)(O)C=C4)cc2)CC1.
What is the InChIKey of 7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]-1H-naphthalene-2,2-diol?
The InChIKey is BJGOUPSGLYIFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56O2/c1-3-6-34-10-14-36(15-11-34)38-18-22-40(23-19-38)44-28-26-42-8-5-9-46(47(42)32-44)49-48-33-45(29-27-43(48)30-31-50(49,51)52)41-24-20-39(21-25-41)37-16-12-35(7-4-2)13-17-37/h5,8-9,18-37,49,51-52H,3-4,6-7,10-17H2,1-2H3.
What are the key properties of 7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]-1H-naphthalene-2,2-diol?
7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]-1H-naphthalene-2,2-diol has a molecular weight of 689.00 g/mol, XLogP of 13.16, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-propylcyclohexyl)phenyl]-1-[7-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]-1H-naphthalene-2,2-diol is sourced from PubChem (CID 126752022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).