benzene;bis(2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione)

C84H62O8 — CID 139144573

IUPACbenzene;bis(2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione)
SMILESO=C1c2ccccc2C(=O)C1(c1ccc(O)c(-c2ccccc2)c1)c1ccc(O)c(-c2ccccc2)c1.O=C1c2ccccc2C(=O)C1(c1ccc(O)c(-c2ccccc2)c1)c1ccc(O)c(-c2ccccc2)c1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C33H22O4.3C6H6/c2*34-29-17-15-23(19-27(29)21-9-3-1-4-10-21)33(31(36)25-13-7-8-14-26(25)32(33)37)24-16-18-30(35)28(20-24)22-11-5-2-6-12-22;3*1-2-4-6-5-3-1/h2*1-20,34-35H;3*1-6H
InChIKeyBAEIGHUZSGAZPS-UHFFFAOYSA-N
MW1199.41 g/mol
LogP18.65
Rot. Bonds8

About benzene;bis(2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione)

benzene;bis(2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione) (PubChem CID 139144573) has the molecular formula C84H62O8 and a molecular weight of 1199.41 g/mol. Its IUPAC name is benzene;bis(2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione).

Molecular Properties

Compound Namebenzene;bis(2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione)
PubChem CID139144573
Molecular FormulaC84H62O8
Molecular Weight1199.41 g/mol
Exact Mass1198.44
IUPAC Namebenzene;bis(2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione)
SMILESO=C1c2ccccc2C(=O)C1(c1ccc(O)c(-c2ccccc2)c1)c1ccc(O)c(-c2ccccc2)c1.O=C1c2ccccc2C(=O)C1(c1ccc(O)c(-c2ccccc2)c1)c1ccc(O)c(-c2ccccc2)c1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C33H22O4.3C6H6/c2*34-29-17-15-23(19-27(29)21-9-3-1-4-10-21)33(31(36)25-13-7-8-14-26(25)32(33)37)24-16-18-30(35)28(20-24)22-11-5-2-6-12-22;3*1-2-4-6-5-3-1/h2*1-20,34-35H;3*1-6H
InChIKeyBAEIGHUZSGAZPS-UHFFFAOYSA-N
XLogP18.65
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001199.41
LogP ≤ 518.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;bis(2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione)?
The IUPAC name of benzene;bis(2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione) (CID 139144573) is benzene;bis(2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione).
What is the SMILES notation for benzene;bis(2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione)?
The canonical SMILES for benzene;bis(2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione) is O=C1c2ccccc2C(=O)C1(c1ccc(O)c(-c2ccccc2)c1)c1ccc(O)c(-c2ccccc2)c1.O=C1c2ccccc2C(=O)C1(c1ccc(O)c(-c2ccccc2)c1)c1ccc(O)c(-c2ccccc2)c1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;bis(2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione)?
The InChIKey is BAEIGHUZSGAZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H22O4.3C6H6/c2*34-29-17-15-23(19-27(29)21-9-3-1-4-10-21)33(31(36)25-13-7-8-14-26(25)32(33)37)24-16-18-30(35)28(20-24)22-11-5-2-6-12-22;3*1-2-4-6-5-3-1/h2*1-20,34-35H;3*1-6H.
What are the key properties of benzene;bis(2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione)?
benzene;bis(2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione) has a molecular weight of 1199.41 g/mol, XLogP of 18.65, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione) is sourced from PubChem (CID 139144573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).