6-[10-(4-bromonaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol

C30H19BrO5 — CID 134593681

IUPAC6-[10-(4-bromonaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
SMILESOc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc(Br)c4ccccc34)c3ccccc23)c(O)c1O
InChIInChI=1S/C30H19BrO5/c31-22-14-13-21(15-7-1-2-8-16(15)22)23-17-9-3-5-11-19(17)24(20-12-6-4-10-18(20)23)25-26(32)28(34)30(36)29(35)27(25)33/h1-14,32-36H
InChIKeyGRRQJRDKVIPDOT-UHFFFAOYSA-N
MW539.38 g/mol
LogP7.77
Rot. Bonds2

About 6-[10-(4-bromonaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol

6-[10-(4-bromonaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol (PubChem CID 134593681) has the molecular formula C30H19BrO5 and a molecular weight of 539.38 g/mol. Its IUPAC name is 6-[10-(4-bromonaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-[10-(4-bromonaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
PubChem CID134593681
Molecular FormulaC30H19BrO5
Molecular Weight539.38 g/mol
Exact Mass538.04
IUPAC Name6-[10-(4-bromonaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol
SMILESOc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc(Br)c4ccccc34)c3ccccc23)c(O)c1O
InChIInChI=1S/C30H19BrO5/c31-22-14-13-21(15-7-1-2-8-16(15)22)23-17-9-3-5-11-19(17)24(20-12-6-4-10-18(20)23)25-26(32)28(34)30(36)29(35)27(25)33/h1-14,32-36H
InChIKeyGRRQJRDKVIPDOT-UHFFFAOYSA-N
XLogP7.77
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.38
LogP ≤ 57.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[10-(4-bromonaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol?
The IUPAC name of 6-[10-(4-bromonaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol (CID 134593681) is 6-[10-(4-bromonaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol.
What is the SMILES notation for 6-[10-(4-bromonaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol?
The canonical SMILES for 6-[10-(4-bromonaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(-c2c3ccccc3c(-c3ccc(Br)c4ccccc34)c3ccccc23)c(O)c1O.
What is the InChIKey of 6-[10-(4-bromonaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol?
The InChIKey is GRRQJRDKVIPDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BrO5/c31-22-14-13-21(15-7-1-2-8-16(15)22)23-17-9-3-5-11-19(17)24(20-12-6-4-10-18(20)23)25-26(32)28(34)30(36)29(35)27(25)33/h1-14,32-36H.
What are the key properties of 6-[10-(4-bromonaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol?
6-[10-(4-bromonaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 539.38 g/mol, XLogP of 7.77, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-(4-bromonaphthalen-1-yl)anthracen-9-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 134593681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).