10-(3-chloro-2-fluorophenyl)-2-[[10-(3-chloro-2-fluorophenyl)phenanthren-9-yl]oxymethyl]phenanthren-9-ol

C41H24Cl2F2O2 — CID 139473805

IUPAC10-(3-chloro-2-fluorophenyl)-2-[[10-(3-chloro-2-fluorophenyl)phenanthren-9-yl]oxymethyl]phenanthren-9-ol
SMILESOc1c(-c2cccc(Cl)c2F)c2cc(COc3c(-c4cccc(Cl)c4F)c4ccccc4c4ccccc34)ccc2c2ccccc12
InChIInChI=1S/C41H24Cl2F2O2/c42-34-17-7-15-31(38(34)44)36-33-21-23(19-20-27(33)25-10-2-5-13-29(25)40(36)46)22-47-41-30-14-6-3-11-26(30)24-9-1-4-12-28(24)37(41)32-16-8-18-35(43)39(32)45/h1-21,46H,22H2
InChIKeyYOUUTPYGZOZAHL-UHFFFAOYSA-N
MW657.54 g/mol
LogP12.50
Rot. Bonds5

About 10-(3-chloro-2-fluorophenyl)-2-[[10-(3-chloro-2-fluorophenyl)phenanthren-9-yl]oxymethyl]phenanthren-9-ol

10-(3-chloro-2-fluorophenyl)-2-[[10-(3-chloro-2-fluorophenyl)phenanthren-9-yl]oxymethyl]phenanthren-9-ol (PubChem CID 139473805) has the molecular formula C41H24Cl2F2O2 and a molecular weight of 657.54 g/mol. Its IUPAC name is 10-(3-chloro-2-fluorophenyl)-2-[[10-(3-chloro-2-fluorophenyl)phenanthren-9-yl]oxymethyl]phenanthren-9-ol.

Molecular Properties

Compound Name10-(3-chloro-2-fluorophenyl)-2-[[10-(3-chloro-2-fluorophenyl)phenanthren-9-yl]oxymethyl]phenanthren-9-ol
PubChem CID139473805
Molecular FormulaC41H24Cl2F2O2
Molecular Weight657.54 g/mol
Exact Mass656.11
IUPAC Name10-(3-chloro-2-fluorophenyl)-2-[[10-(3-chloro-2-fluorophenyl)phenanthren-9-yl]oxymethyl]phenanthren-9-ol
SMILESOc1c(-c2cccc(Cl)c2F)c2cc(COc3c(-c4cccc(Cl)c4F)c4ccccc4c4ccccc34)ccc2c2ccccc12
InChIInChI=1S/C41H24Cl2F2O2/c42-34-17-7-15-31(38(34)44)36-33-21-23(19-20-27(33)25-10-2-5-13-29(25)40(36)46)22-47-41-30-14-6-3-11-26(30)24-9-1-4-12-28(24)37(41)32-16-8-18-35(43)39(32)45/h1-21,46H,22H2
InChIKeyYOUUTPYGZOZAHL-UHFFFAOYSA-N
XLogP12.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.54
LogP ≤ 512.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 15617841
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10,23-Dichloro-16-methoxyhexacyclo[13.9.3.12,6.09,14.018,26.021,25]octacosa-1(25),2,4,6(28),9,11,13,15,17,19,21,23,26-tridecaene-3,13,24-triol
CID 101938858
1-Chloro-9-[(4-fluorophenyl)methyl]-7-methoxyphenanthrene
CID 56590401
3-(4,5-Difluoro-2-methoxyphenyl)-1-[3-(4,5-difluoro-2-methoxyphenyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 15442820
1-[2-Hydroxy-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-1-yl]-3-[2-propan-2-yloxy-5-(trifluoromethyl)phenyl]naphthalen-2-ol
CID 135020482
13,24-Bis(trifluoromethyl)-17,20-dioxaheptacyclo[25.7.1.12,10.03,8.011,16.021,26.029,34]hexatriaconta-1(35),2(36),3,5,7,9,11(16),12,14,21(26),22,24,27,29,31,33-hexadecaene-35,36-diol
CID 135020483
3-[2-Methoxy-5-(trifluoromethyl)phenyl]-1-[3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-propan-2-yloxynaphthalen-1-yl]naphthalen-2-ol
CID 135020484
3,3-Bis(4-fluorophenyl)-5-[2-(2-methoxy-3-naphthyl)ethenyl][3h]naphtho[2,1-b]pyran
CID 156025920
3-(3,5-Difluorophenyl)-1-[3-(3,5-difluorophenyl)-2-phenylmethoxynaphthalen-1-yl]-2-phenylmethoxynaphthalene
CID 164678418
2-[(2R,3S,4S)-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-2-yl]naphthalen-1-ol
CID 168331259
[1,1'-Binaphthalen]-2-ol, 2'-(phenylmethoxy)-
CID 11431460

Frequently Asked Questions

What is the IUPAC name of 10-(3-chloro-2-fluorophenyl)-2-[[10-(3-chloro-2-fluorophenyl)phenanthren-9-yl]oxymethyl]phenanthren-9-ol?
The IUPAC name of 10-(3-chloro-2-fluorophenyl)-2-[[10-(3-chloro-2-fluorophenyl)phenanthren-9-yl]oxymethyl]phenanthren-9-ol (CID 139473805) is 10-(3-chloro-2-fluorophenyl)-2-[[10-(3-chloro-2-fluorophenyl)phenanthren-9-yl]oxymethyl]phenanthren-9-ol.
What is the SMILES notation for 10-(3-chloro-2-fluorophenyl)-2-[[10-(3-chloro-2-fluorophenyl)phenanthren-9-yl]oxymethyl]phenanthren-9-ol?
The canonical SMILES for 10-(3-chloro-2-fluorophenyl)-2-[[10-(3-chloro-2-fluorophenyl)phenanthren-9-yl]oxymethyl]phenanthren-9-ol is Oc1c(-c2cccc(Cl)c2F)c2cc(COc3c(-c4cccc(Cl)c4F)c4ccccc4c4ccccc34)ccc2c2ccccc12.
What is the InChIKey of 10-(3-chloro-2-fluorophenyl)-2-[[10-(3-chloro-2-fluorophenyl)phenanthren-9-yl]oxymethyl]phenanthren-9-ol?
The InChIKey is YOUUTPYGZOZAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24Cl2F2O2/c42-34-17-7-15-31(38(34)44)36-33-21-23(19-20-27(33)25-10-2-5-13-29(25)40(36)46)22-47-41-30-14-6-3-11-26(30)24-9-1-4-12-28(24)37(41)32-16-8-18-35(43)39(32)45/h1-21,46H,22H2.
What are the key properties of 10-(3-chloro-2-fluorophenyl)-2-[[10-(3-chloro-2-fluorophenyl)phenanthren-9-yl]oxymethyl]phenanthren-9-ol?
10-(3-chloro-2-fluorophenyl)-2-[[10-(3-chloro-2-fluorophenyl)phenanthren-9-yl]oxymethyl]phenanthren-9-ol has a molecular weight of 657.54 g/mol, XLogP of 12.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-chloro-2-fluorophenyl)-2-[[10-(3-chloro-2-fluorophenyl)phenanthren-9-yl]oxymethyl]phenanthren-9-ol is sourced from PubChem (CID 139473805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).