bis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid

C91H62O9 — CID 174756889

IUPACbis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid
SMILESO=C(O)O.O=C(Oc1ccc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc1)Oc1ccc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc1.O=C(Oc1ccc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc1)Oc1ccc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/2C45H30O3.CH2O3/c2*46-45(47-43-25-21-35(22-26-43)33-9-13-37(14-10-33)41-19-17-31-5-1-3-7-39(31)29-41)48-44-27-23-36(24-28-44)34-11-15-38(16-12-34)42-20-18-32-6-2-4-8-40(32)30-42;2-1(3)4/h2*1-30H;(H2,2,3,4)
InChIKeyURFHMZSRGUARNV-UHFFFAOYSA-N
MW1299.49 g/mol
LogP24.70
Rot. Bonds12

About bis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid

bis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid (PubChem CID 174756889) has the molecular formula C91H62O9 and a molecular weight of 1299.49 g/mol. Its IUPAC name is bis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid.

Molecular Properties

Compound Namebis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid
PubChem CID174756889
Molecular FormulaC91H62O9
Molecular Weight1299.49 g/mol
Exact Mass1298.44
IUPAC Namebis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid
SMILESO=C(O)O.O=C(Oc1ccc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc1)Oc1ccc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc1.O=C(Oc1ccc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc1)Oc1ccc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/2C45H30O3.CH2O3/c2*46-45(47-43-25-21-35(22-26-43)33-9-13-37(14-10-33)41-19-17-31-5-1-3-7-39(31)29-41)48-44-27-23-36(24-28-44)34-11-15-38(16-12-34)42-20-18-32-6-2-4-8-40(32)30-42;2-1(3)4/h2*1-30H;(H2,2,3,4)
InChIKeyURFHMZSRGUARNV-UHFFFAOYSA-N
XLogP24.70
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001299.49
LogP ≤ 524.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
[4-(4-hydroxyphenyl)phenyl] phenyl carbonate
CID 146436469
[2-(4-naphthalen-2-ylphenyl)phenyl] hydrogen carbonate
CID 66629221
(4-naphthalen-2-ylphenyl) 2-methoxybenzoate
CID 158131394
[4-(aminomethyl)phenyl] naphthalen-2-yl carbonate
CID 86295383
benzo[f]azulene
CID 13065869
2-methoxynaphthalene;2-phenylnaphthalene
CID 173269029
(4-ethylphenyl) (4-phenylphenyl) carbonate
CID 118690250
2-(4-naphthalen-2-ylphenyl)-7-[7-(4-phenylphenyl)phenanthren-2-yl]phenanthrene
CID 59629194
2-naphthalen-2-yl-6-(3-naphthalen-2-yl-5-phenylphenyl)anthracene
CID 143886275
carbonic acid;naphthalene
CID 23113462
2-hydroxy-4-naphthalen-2-ylbenzoic acid
CID 53226801

Frequently Asked Questions

What is the IUPAC name of bis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid?
The IUPAC name of bis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid (CID 174756889) is bis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid.
What is the SMILES notation for bis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid?
The canonical SMILES for bis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid is O=C(O)O.O=C(Oc1ccc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc1)Oc1ccc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc1.O=C(Oc1ccc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc1)Oc1ccc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of bis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid?
The InChIKey is URFHMZSRGUARNV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H30O3.CH2O3/c2*46-45(47-43-25-21-35(22-26-43)33-9-13-37(14-10-33)41-19-17-31-5-1-3-7-39(31)29-41)48-44-27-23-36(24-28-44)34-11-15-38(16-12-34)42-20-18-32-6-2-4-8-40(32)30-42;2-1(3)4/h2*1-30H;(H2,2,3,4).
What are the key properties of bis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid?
bis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid has a molecular weight of 1299.49 g/mol, XLogP of 24.70, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid is sourced from PubChem (CID 174756889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).